Ligand profile

CHEMBL4751223

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₂H₂₉N₅O

pchembl 6.65 ~223.9 nM

Mol. weight 379.51 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4751223
UniProt (similar protein): Q6IQ20
pchembl: 6.650 (~223.9 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.51 Da

LogP (Crippen) 2.90

H-bond donors 1

H-bond acceptors 5

TPSA 61.36 Å²

Rotatable bonds 8

Aromatic rings 2 / 4

Heavy atoms 28

Fraction sp³ C 0.50

Formula C₂₂H₂₉N₅O

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 2.90

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 379.5
LogP ≤ 5 2.90
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(N2CCCC2)n1

InChI

InChI=1S/C22H29N5O/c1-26(14-11-17-7-3-2-4-8-17)22-24-19(21(28)23-16-18-9-10-18)15-20(25-22)27-12-5-6-13-27/h2-4,7-8,15,18H,5-6,9-14,16H2,1H3,(H,23,28)

InChIKey

WFIPUUMPPUPNIO-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 CHEMBL4751223 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4751223”) →

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)