Ligand profile

CHEMBL4466052

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00245 — carbamoyl-phosphate synthase large subunit

Via homolog UniProt P37798 Formula C₁₉H₁₅ClN₆O
pchembl 7.50 ~31.6 nM
Mol. weight 378.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4466052
UniProt (similar protein)
P37798
pchembl
7.500 (~31.6 nM)
Target protein
HT085_RS00245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.82 Da
LogP (Crippen) 3.58
H-bond donors 2
H-bond acceptors 7
TPSA 112.83 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.05
Formula C₁₉H₁₅ClN₆O

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 112.8
  • −1 ≤ LogP ≤ 5 3.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 378.8
  • LogP ≤ 5 3.58
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 112.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(-c2cccc(Cl)c2-c2cc3cnc(N)nc3nc2N)cn1
InChI 
InChI=1S/C19H15ClN6O/c1-27-15-6-5-10(8-23-15)12-3-2-4-14(20)16(12)13-7-11-9-24-19(22)26-18(11)25-17(13)21/h2-9H,1H3,(H4,21,22,24,25,26)
InChIKey 
BDEVPIKECQVERM-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
Curation
pdb_similarity_tanimoto
Binding sites
PF02785' 'PF02786

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00245.

PDB 20

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

Ligand PDB entry

ChEMBL 22

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)