Ligand profile

CHEMBL4752023

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₄H₃₃N₅O₂

pchembl 6.55 ~281.8 nM

Mol. weight 423.56 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4752023
UniProt (similar protein): Q6IQ20
pchembl: 6.550 (~281.8 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 423.56 Da

LogP (Crippen) 2.91

H-bond donors 1

H-bond acceptors 6

TPSA 70.59 Å²

Rotatable bonds 9

Aromatic rings 2 / 4

Heavy atoms 31

Fraction sp³ C 0.54

Formula C₂₄H₃₃N₅O₂

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 2.91

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 423.6
LogP ≤ 5 2.91
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 9
TPSA ≤ 140 Å² 70.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(C)N(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1

InChI

InChI=1S/C24H33N5O2/c1-18(2)29(11-10-19-6-4-3-5-7-19)24-26-21(23(30)25-17-20-8-9-20)16-22(27-24)28-12-14-31-15-13-28/h3-7,16,18,20H,8-15,17H2,1-2H3,(H,25,30)

InChIKey

NGBTZIUKXZPBCG-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 CHEMBL4752023 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4752023”) →

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)