Ligand profile

CHEMBL4787774

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₂₂H₃₁N₅O

pchembl 6.30 ~501.2 nM

Mol. weight 381.52 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4787774
UniProt (similar protein): Q6IQ20
pchembl: 6.300 (~501.2 nM)
Target protein: KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.52 Da

LogP (Crippen) 3.14

H-bond donors 1

H-bond acceptors 5

TPSA 61.36 Å²

Rotatable bonds 10

Aromatic rings 2 / 3

Heavy atoms 28

Fraction sp³ C 0.50

Formula C₂₂H₃₁N₅O

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 3.14

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 381.5
LogP ≤ 5 3.14
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 10
TPSA ≤ 140 Å² 61.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCN(CC)c1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1

InChI

InChI=1S/C22H31N5O/c1-4-27(5-2)20-15-19(21(28)23-16-18-11-12-18)24-22(25-20)26(3)14-13-17-9-7-6-8-10-17/h6-10,15,18H,4-5,11-14,16H2,1-3H3,(H,23,28)

InChIKey

JMXNNHCOELSAHZ-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 CHEMBL4787774 →
UniProt UniProt Q6IQ20 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4787774”) →

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)