Ligand profile

CHEMBL4745098

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₂H₂₈ClN₅O₂

pchembl 6.01 ~977.2 nM

Mol. weight 429.95 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4745098
UniProt (similar protein): Q6IQ20
pchembl: 6.010 (~977.2 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 429.95 Da

LogP (Crippen) 2.79

H-bond donors 1

H-bond acceptors 6

TPSA 70.59 Å²

Rotatable bonds 8

Aromatic rings 2 / 4

Heavy atoms 30

Fraction sp³ C 0.50

Formula C₂₂H₂₈ClN₅O₂

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 2.79

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 430.0
LogP ≤ 5 2.79
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 70.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CN(CCc1ccccc1Cl)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1

InChI

InChI=1S/C22H28ClN5O2/c1-27(9-8-17-4-2-3-5-18(17)23)22-25-19(21(29)24-15-16-6-7-16)14-20(26-22)28-10-12-30-13-11-28/h2-5,14,16H,6-13,15H2,1H3,(H,24,29)

InChIKey

JSFGTXYIGFWCCK-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 CHEMBL4745098 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4745098”) →

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)