Ligand profile

CHEMBL4866548

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P35318

Via homolog UniProt P10092 Formula C₃₃H₃₇N₅O₃

pchembl 8.10 ~7.9 nM

Mol. weight 551.69 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4866548
UniProt (similar protein): P10092
pchembl: 8.100 (~7.9 nM)
Target protein: P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 551.69 Da

LogP (Crippen) 4.16

H-bond donors 3

H-bond acceptors 5

TPSA 103.43 Å²

Rotatable bonds 6

Aromatic rings 3 / 6

Heavy atoms 41

Fraction sp³ C 0.39

Formula C₃₃H₃₇N₅O₃

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 103.4
−1 ≤ LogP ≤ 5 4.16

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 551.7
LogP ≤ 5 4.16
H-bond donors ≤ 5 3
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 103.4

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)Cc1ccccc1C1CCNC1

InChI

InChI=1S/C33H37N5O3/c1-32(2,3)31(41)38(19-23-7-4-5-8-26(23)22-12-14-34-18-22)20-28(39)36-25-11-10-21-16-33(17-24(21)15-25)27-9-6-13-35-29(27)37-30(33)40/h4-11,13,15,22,34H,12,14,16-20H2,1-3H3,(H,36,39)(H,35,37,40)

InChIKey

WNILBSDGWPWQSU-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 CHEMBL4866548 →
UniProt UniProt P10092 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4866548”) →

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)