Ligand profile

CHEMBL4741598

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₃H₃₁N₅O

pchembl 6.19 ~645.7 nM

Mol. weight 393.54 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4741598
UniProt (similar protein): Q6IQ20
pchembl: 6.190 (~645.7 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 393.54 Da

LogP (Crippen) 3.29

H-bond donors 1

H-bond acceptors 5

TPSA 61.36 Å²

Rotatable bonds 8

Aromatic rings 2 / 4

Heavy atoms 29

Fraction sp³ C 0.52

Formula C₂₃H₃₁N₅O

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 61.4
−1 ≤ LogP ≤ 5 3.29

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 393.5
LogP ≤ 5 3.29
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 61.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCCCC2)n1

InChI

InChI=1S/C23H31N5O/c1-27(15-12-18-8-4-2-5-9-18)23-25-20(22(29)24-17-19-10-11-19)16-21(26-23)28-13-6-3-7-14-28/h2,4-5,8-9,16,19H,3,6-7,10-15,17H2,1H3,(H,24,29)

InChIKey

HQWOPWDZXWHXFR-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 CHEMBL4741598 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4741598”) →

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)