Ligand profile

CHEMBL4790915

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P36888 Formula C₂₅H₂₅FN₄O₅

pchembl 10.14 ~0.1 nM

Mol. weight 480.50 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4790915
UniProt (similar protein): P36888
pchembl: 10.140 (~0.1 nM)
Target protein: P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 480.50 Da

LogP (Crippen) 6.11

H-bond donors 2

H-bond acceptors 7

TPSA 107.74 Å²

Rotatable bonds 6

Aromatic rings 4 / 4

Heavy atoms 35

Fraction sp³ C 0.24

Formula C₂₅H₂₅FN₄O₅

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 107.7
−1 ≤ LogP ≤ 5 6.11

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 480.5
LogP ≤ 5 6.11
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 107.7

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)c2cc1OC

InChI

InChI=1S/C25H25FN4O5/c1-25(2,3)22-13-23(30-35-22)29-24(31)28-14-6-7-19(16(26)10-14)34-18-8-9-27-17-12-21(33-5)20(32-4)11-15(17)18/h6-13H,1-5H3,(H2,28,29,30,31)

InChIKey

UMVARAZJYYZKEH-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
Curation: pdb_similarity_tanimoto
Binding sites: PF07714

External resources

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

ChEMBL ChEMBL compound CHEMBL4790915 →
UniProt UniProt P36888 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4790915”) →

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 233

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)