Ligand profile

CHEMBL3145246

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₆H₁₄N₄O₂
pchembl 6.19 ~645.7 nM
Mol. weight 294.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3145246
UniProt (similar protein)
P49281
pchembl
6.190 (~645.7 nM)
Target protein
KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 294.31 Da
LogP (Crippen) 2.12
H-bond donors 2
H-bond acceptors 4
TPSA 79.78 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.06
Formula C₁₆H₁₄N₄O₂

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 79.8
  • −1 ≤ LogP ≤ 5 2.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 294.3
  • LogP ≤ 5 2.12
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 79.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1
InChI 
InChI=1S/C16H14N4O2/c1-11-14(15(21)18-12-7-3-2-4-8-12)16(22)20(19-11)13-9-5-6-10-17-13/h2-10,19H,1H3,(H,18,21)
InChIKey 
QJEBTCLOCMTSJU-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
PF01566

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_03754.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 31

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)