Binder profile

CHEMBL1761142

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C25H25ClF3N3O

pchembl 6.34

Mol. weight 475.94 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1761142
UniProt (similar protein): P80365
pchembl: 6.340
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 475.94 Da

LogP (Crippen) 6.83

H-bond donors 0

H-bond acceptors 4

TPSA 39.94 Å²

Rotatable bonds 5

Aromatic rings 3 / 6

Heavy atoms 33

Fraction sp³ C 0.44

Formula C25H25ClF3N3O

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.

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 475.9
LogP ≤ 5 6.83
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 5
TPSA ≤ 140 Å² 39.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(COc3ccc(Cl)cc3)(CC1)CC2

InChI

InChI=1S/C25H25ClF3N3O/c1-32-21(19-4-2-3-5-20(19)25(27,28)29)30-31-22(32)24-13-10-23(11-14-24,12-15-24)16-33-18-8-6-17(26)7-9-18/h2-9H,10-16H2,1H3

InChIKey

UVDHSOZENUAPIZ-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF00106

External resources

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

ChEMBL ChEMBL compound CHEMBL1761142 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1761142”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3330.

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)