Ligand profile

CHEMBL1944698

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03616 — Ferrochelatase

Via homolog UniProt P22830 Formula C₂₃H₂₄N₄O
pchembl 6.61 ~245.5 nM
Mol. weight 372.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1944698
UniProt (similar protein)
P22830
pchembl
6.610 (~245.5 nM)
Target protein
KP13_03616

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 372.47 Da
LogP (Crippen) 4.66
H-bond donors 1
H-bond acceptors 5
TPSA 50.28 Ų
Rotatable bonds 0
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.22
Formula C₂₃H₂₄N₄O

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 50.3
  • −1 ≤ LogP ≤ 5 4.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 372.5
  • LogP ≤ 5 4.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 50.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChI 
InChI=1S/C23H24N4O/c1-27-13-3-2-4-14-28-21-10-6-8-19(16-21)22-11-12-24-23(26-22)25-20-9-5-7-18(15-20)17-27/h2-3,5-12,15-16H,4,13-14,17H2,1H3,(H,24,25,26)/b3-2+
InChIKey 
VXBAJLGYBMTJCY-NSCUHMNNSA-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
Activity
Uncertain
Binding sites
PF00762

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_03616.

PDB 9

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

Ligand PDB entry

ChEMBL 2

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)