Ligand profile

CHEMBL4752088

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₄H₃₁N₅O₂

pchembl 6.42 ~380.2 nM

Mol. weight 421.55 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4752088
UniProt (similar protein): Q6IQ20
pchembl: 6.420 (~380.2 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 421.55 Da

LogP (Crippen) 2.66

H-bond donors 1

H-bond acceptors 6

TPSA 70.59 Å²

Rotatable bonds 7

Aromatic rings 2 / 5

Heavy atoms 31

Fraction sp³ C 0.54

Formula C₂₄H₃₁N₅O₂

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 70.6
−1 ≤ LogP ≤ 5 2.66

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 421.5
LogP ≤ 5 2.66
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 70.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCCC2Cc2ccccc2)n1

InChI

InChI=1S/C24H31N5O2/c30-23(25-17-19-8-9-19)21-16-22(28-11-13-31-14-12-28)27-24(26-21)29-10-4-7-20(29)15-18-5-2-1-3-6-18/h1-3,5-6,16,19-20H,4,7-15,17H2,(H,25,30)

InChIKey

WETHZBLJDBKXKV-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
Binding sites: PF12706

External resources

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

ChEMBL ChEMBL compound CHEMBL4752088 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4752088”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03461.

PDB 4

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

Ligand PDB entry

ChEMBL 35

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)