IKK16

CHEBI:92257 ·resolve ·ANTIPROTOZOAL ·EXACT SEEDED

A 1-benzothiophene substituted by a 2-{4-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]anilino}pyrimidin-4-yl group at position 2. It is an IκB kinase (IKK) inhibitor. — ChEBI

Machine-generated and unreviewed. Identity, structure and cross-references come straight from ChEBI's and CARD's own data; no curator has signed off on this record yet.

Classification

Strictly broader compounds or drug classes this molecule belongs to.

Label unavailable CHEBI:22702
Label unavailable CHEBI:38260
Label unavailable CHEBI:38338
Label unavailable CHEBI:38836
Label unavailable CHEBI:48591
Label unavailable CHEBI:50995

Chemical structure

Computed structure properties
Molecular formula	C28H29N5OS
Charge	0
Average mass	483.641 Da
Monoisotopic mass	483.20928 Da
Source	ChEBI
InChIKey	BWZJBXAPRCVCKQ-UHFFFAOYSA-N

SMILES

O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1

InChI

InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)

Also called

(4-{[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone (EXACT_SYNONYM)— chebi
IKK 16 (EXACT_SYNONYM)— chebi
IKK Inhibitor VII (EXACT_SYNONYM)— chebi
IKK-16 (EXACT_SYNONYM)— chebi
[4-[[4-(1-benzothiophen-2-yl)-2-pyrimidinyl]amino]phenyl]-[4-(1-pyrrolidinyl)-1-piperidinyl]methanone (EXACT_SYNONYM)— chebi
[4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (EXACT_SYNONYM)— chebi

Cross-references

Identifiers for this same structure in other resources. An accession that lands on two different structures in this corpus is withheld from both rather than shown here, since it names at most one of them.

Activity roles

Every antimicrobial role a source asserts for this compound — the unreduced evidence behind its antimicrobial_class.

antimalarial CHEBI:38068

Source concepts

Every upstream concept that resolved to this record. The merge is the product: this is what shows ChEBI and CARD are describing the same structure.

Upstream concepts merged into this record
Source	Native ID	Label	Minted CURIE	Version
CHEBI	`CHEBI:92257`	IKK16	`antibioticmech:chebi-23a90d1f3e`	2026-08-30

Curation history

SEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Seeded from data/raw/ inventories (CHEBI)
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories
RESEEDED_FROM_SOURCES 2026-08-30 · seed_from_sources
Re-seeded from updated data/raw/ inventories

Provenance

Seeded by scripts/seed_from_sources.py from the committed inventories in data/raw/. View the record (YAML).

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