Ligand profile

CHEMBL4876643

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₀H₃₁N₅O₄

pchembl 7.30 ~50.1 nM

Mol. weight 525.61 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4876643
UniProt (similar protein): P10092
pchembl: 7.300 (~50.1 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 525.61 Da

LogP (Crippen) 3.18

H-bond donors 3

H-bond acceptors 5

TPSA 134.49 Å²

Rotatable bonds 6

Aromatic rings 3 / 5

Heavy atoms 39

Fraction sp³ C 0.30

Formula C₃₀H₃₁N₅O₄

Drug-likeness

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

Permeability proxy Check

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 134.5
−1 ≤ LogP ≤ 5 3.18

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 525.6
LogP ≤ 5 3.18
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 134.5

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1C(N)=O

InChI

InChI=1S/C30H31N5O4/c1-29(2,3)28(39)35(16-19-7-4-5-8-22(19)25(31)37)17-24(36)33-21-11-10-18-14-30(15-20(18)13-21)23-9-6-12-32-26(23)34-27(30)38/h4-13H,14-17H2,1-3H3,(H2,31,37)(H,33,36)(H,32,34,38)

InChIKey

BFJNYPKJVMZLGE-UHFFFAOYSA-N

Provenance

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

Method: LigQ domain
Source: ChEMBL
Binding sites: PF00214

External resources

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

ChEMBL ChEMBL compound CHEMBL4876643 →
UniProt UniProt P10092 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4876643”) →

Other ligands for this protein

Quick navigation to other ligands bound to P35318.

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)