Ligand profile

CHEMBL4762577

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03461 — RomA protein

Via homolog UniProt Q6IQ20 Formula C₁₉H₂₅N₅O
pchembl 6.07 ~851.1 nM
Mol. weight 339.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4762577
UniProt (similar protein)
Q6IQ20
pchembl
6.070 (~851.1 nM)
Target protein
KP13_03461

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 339.44 Da
LogP (Crippen) 2.34
H-bond donors 2
H-bond acceptors 5
TPSA 70.15 Ų
Rotatable bonds 8
Aromatic rings 2 / 3
Heavy atoms 25
Fraction sp³ C 0.42
Formula C₁₉H₂₅N₅O

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 70.2
  • −1 ≤ LogP ≤ 5 2.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 339.4
  • LogP ≤ 5 2.34
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 70.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNc1cc(C(=O)NCC2CC2)nc(N(C)CCc2ccccc2)n1
InChI 
InChI=1S/C19H25N5O/c1-20-17-12-16(18(25)21-13-15-8-9-15)22-19(23-17)24(2)11-10-14-6-4-3-5-7-14/h3-7,12,15H,8-11,13H2,1-2H3,(H,21,25)(H,20,22,23)
InChIKey 
YTSROKCLCFGECD-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.

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)