Ligand profile

CHEMBL3145258

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₇H₁₆N₄O₃
pchembl 6.18 ~660.7 nM
Mol. weight 324.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3145258
UniProt (similar protein)
P49281
pchembl
6.180 (~660.7 nM)
Target protein
KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.34 Da
LogP (Crippen) 2.13
H-bond donors 2
H-bond acceptors 5
TPSA 89.01 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 24
Fraction sp³ C 0.12
Formula C₁₇H₁₆N₄O₃

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 89.0
  • −1 ≤ LogP ≤ 5 2.13
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.3
  • LogP ≤ 5 2.13
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 89.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cccc(NC(=O)c2c(C)[nH]n(-c3ccccn3)c2=O)c1
InChI 
InChI=1S/C17H16N4O3/c1-11-15(16(22)19-12-6-5-7-13(10-12)24-2)17(23)21(20-11)14-8-3-4-9-18-14/h3-10,20H,1-2H3,(H,19,22)
InChIKey 
KRDNZYBOOGRDSP-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)