Ligand profile

CHEMBL4450292

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00245 — carbamoyl-phosphate synthase large subunit

Via homolog UniProt P37798 Formula C₁₉H₁₅N₅
pchembl 7.10 ~79.4 nM
Mol. weight 313.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4450292
UniProt (similar protein)
P37798
pchembl
7.100 (~79.4 nM)
Target protein
HT085_RS00245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.36 Da
LogP (Crippen) 3.52
H-bond donors 2
H-bond acceptors 5
TPSA 90.71 Ų
Rotatable bonds 2
Aromatic rings 4 / 4
Heavy atoms 24
Fraction sp³ C 0.00
Formula C₁₉H₁₅N₅

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 90.7
  • −1 ≤ LogP ≤ 5 3.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.4
  • LogP ≤ 5 3.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 90.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncc2cc(-c3ccccc3-c3ccccc3)c(N)nc2n1
InChI 
InChI=1S/C19H15N5/c20-17-16(10-13-11-22-19(21)24-18(13)23-17)15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-11H,(H4,20,21,22,23,24)
InChIKey 
GKNCCSYPASYORX-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)