Ligand profile

CHEMBL3656889

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₄H₃₃N₅O₂

pchembl 9.47 ~0.3 nM

Mol. weight 543.67 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3656889
UniProt (similar protein): P06881
pchembl: 9.470 (~0.3 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 543.67 Da

LogP (Crippen) 4.47

H-bond donors 2

H-bond acceptors 5

TPSA 87.22 Å²

Rotatable bonds 4

Aromatic rings 4 / 8

Heavy atoms 41

Fraction sp³ C 0.35

Formula C₃₄H₃₃N₅O₂

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 87.2
−1 ≤ LogP ≤ 5 4.47

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 543.7
LogP ≤ 5 4.47
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 87.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C1NC2(CCCC2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1Cc1ccccc1

InChI

InChI=1S/C34H33N5O2/c40-31-29(15-22-7-2-1-3-8-22)39(21-33(38-31)12-4-5-13-33)20-26-11-10-23-16-24-18-34(19-25(24)17-28(23)36-26)27-9-6-14-35-30(27)37-32(34)41/h1-3,6-11,14,16-17,29H,4-5,12-13,15,18-21H2,(H,38,40)(H,35,37,41)/t29?,34-/m0/s1

InChIKey

FOJKIJVGVRNVIS-IPIVTTNMSA-N

Provenance

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

Method: LigQ domain
Source: ChEMBL
Activity: 256090
Binding sites: PF00214

External resources

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

ChEMBL ChEMBL compound CHEMBL3656889 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3656889”) →

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)