Ligand profile

CHEMBL4861872

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₂₃H₂₂N₄O₂S

pchembl 7.30 ~50.1 nM

Mol. weight 418.52 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4861872
UniProt (similar protein): P47895
pchembl: 7.300 (~50.1 nM)
Target protein: KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 418.52 Da

LogP (Crippen) 4.18

H-bond donors 0

H-bond acceptors 7

TPSA 61.94 Å²

Rotatable bonds 5

Aromatic rings 4 / 5

Heavy atoms 30

Fraction sp³ C 0.26

Formula C₂₃H₂₂N₄O₂S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 61.9
−1 ≤ LogP ≤ 5 4.18

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 418.5
LogP ≤ 5 4.18
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 61.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1

InChI

InChI=1S/C23H22N4O2S/c1-16(17-9-5-3-6-10-17)30-22-24-20-19(13-26(25-20)23(2)14-29-15-23)21(28)27(22)18-11-7-4-8-12-18/h3-13,16H,14-15H2,1-2H3

InChIKey

ZNWMCWVIVQIVDB-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF00171

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL4861872 →
UniProt UniProt P47895 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4861872”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04095.

PDB 12

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)