Binder profile

CHEMBL372768

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C24H28ClN5O

pchembl 6.64

Mol. weight 437.98 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL372768
UniProt (similar protein): P80365
pchembl: 6.640
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 437.98 Da

LogP (Crippen) 5.64

H-bond donors 0

H-bond acceptors 6

TPSA 69.63 Å²

Rotatable bonds 3

Aromatic rings 3 / 7

Heavy atoms 31

Fraction sp³ C 0.58

Formula C24H28ClN5O

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 438.0
LogP ≤ 5 5.64
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 69.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Clc1ccc(-c2noc(C34CCC(c5nnc6n5CCCCCC6)(CC3)CC4)n2)cc1

InChI

InChI=1S/C24H28ClN5O/c25-18-8-6-17(7-9-18)20-26-22(31-29-20)24-13-10-23(11-14-24,12-15-24)21-28-27-19-5-3-1-2-4-16-30(19)21/h6-9H,1-5,10-16H2

InChIKey

YWNBNSZDPNFYMX-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 CHEMBL372768 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL372768”) →

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)