Ligand profile

CHEMBL4850259

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₁H₃₅N₅O₃

pchembl 8.90 ~1.3 nM

Mol. weight 525.65 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4850259
UniProt (similar protein): P10092
pchembl: 8.900 (~1.3 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 525.65 Da

LogP (Crippen) 4.10

H-bond donors 3

H-bond acceptors 5

TPSA 117.42 Å²

Rotatable bonds 6

Aromatic rings 3 / 5

Heavy atoms 39

Fraction sp³ C 0.35

Formula C₃₁H₃₅N₅O₃

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 117.4
−1 ≤ LogP ≤ 5 4.10

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 525.7
LogP ≤ 5 4.10
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 117.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(N)c1ccccc1CN(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C

InChI

InChI=1S/C31H35N5O3/c1-19(32)24-9-6-5-8-21(24)17-36(29(39)30(2,3)4)18-26(37)34-23-12-11-20-15-31(16-22(20)14-23)25-10-7-13-33-27(25)35-28(31)38/h5-14,19H,15-18,32H2,1-4H3,(H,34,37)(H,33,35,38)

InChIKey

BNZBJWPVNVFOEZ-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 CHEMBL4850259 →
UniProt UniProt P10092 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4850259”) →

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)