Ligand profile

CHEMBL3656895

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P06881 Formula C₃₃H₃₁N₅O₂

pchembl 7.37 ~42.7 nM

Mol. weight 529.64 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL3656895
UniProt (similar protein): P06881
pchembl: 7.370 (~42.7 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 529.64 Da

LogP (Crippen) 4.60

H-bond donors 2

H-bond acceptors 5

TPSA 87.22 Å²

Rotatable bonds 3

Aromatic rings 4 / 8

Heavy atoms 40

Fraction sp³ C 0.33

Formula C₃₃H₃₁N₅O₂

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 4.60

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 529.6
LogP ≤ 5 4.60
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 3
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)C1c1ccccc1

InChI

InChI=1S/C33H31N5O2/c39-30-28(21-7-2-1-3-8-21)38(20-32(37-30)12-4-5-13-32)19-25-11-10-22-15-23-17-33(18-24(23)16-27(22)35-25)26-9-6-14-34-29(26)36-31(33)40/h1-3,6-11,14-16,28H,4-5,12-13,17-20H2,(H,37,39)(H,34,36,40)/t28?,33-/m0/s1

InChIKey

NGBPZJBIUIHCHY-OVUYURIWSA-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: 256097
Binding sites: PF00214

External resources

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

ChEMBL ChEMBL compound CHEMBL3656895 →
UniProt UniProt P06881 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL3656895”) →

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)