Ligand profile

CHEMBL1509142

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01311 — Methylmalonate semialdehyde dehydrogenase acylating

Via homolog UniProt P00352 Formula C₁₇H₂₆ClNO₄

pchembl 8.00 ~10.0 nM

Mol. weight 343.85 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL1509142
UniProt (similar protein): P00352
pchembl: 8.000 (~10.0 nM)
Target protein: KP13_01311

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.85 Da

LogP (Crippen) 2.11

H-bond donors 1

H-bond acceptors 5

TPSA 51.16 Å²

Rotatable bonds 6

Aromatic rings 1 / 3

Heavy atoms 23

Fraction sp³ C 0.65

Formula C₁₇H₂₆ClNO₄

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 51.2
−1 ≤ LogP ≤ 5 2.11

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 343.9
LogP ≤ 5 2.11
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 51.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cl.OC(COCC1COc2ccccc2O1)CN1CCCCC1

InChI

InChI=1S/C17H25NO4.ClH/c19-14(10-18-8-4-1-5-9-18)11-20-12-15-13-21-16-6-2-3-7-17(16)22-15;/h2-3,6-7,14-15,19H,1,4-5,8-13H2;1H

InChIKey

CUHBIPIESVFPEU-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Activity: Not Active
Binding sites: PF00171

External resources

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

ChEMBL ChEMBL compound CHEMBL1509142 →
UniProt UniProt P00352 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL1509142”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01311.

PDB 11

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)