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.

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

Equivalent identifiers for this same structure in other resources.

cas:873225-46-8
lincs.smallmolecule:LSM-2309
pdb-ccd:V17

Activity roles

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

CHEBI:38068 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.