Ligand profile

CHEMBL4551132

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00245 — carbamoyl-phosphate synthase large subunit

Via homolog UniProt P37798 Formula C₁₈H₁₄N₆

pchembl 6.89 ~128.8 nM

Mol. weight 314.35 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4551132
UniProt (similar protein): P37798
pchembl: 6.890 (~128.8 nM)
Target protein: HT085_RS00245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 314.35 Da

LogP (Crippen) 2.92

H-bond donors 2

H-bond acceptors 6

TPSA 103.60 Å²

Rotatable bonds 2

Aromatic rings 4 / 4

Heavy atoms 24

Fraction sp³ C 0.00

Formula C₁₈H₁₄N₆

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 103.6
−1 ≤ LogP ≤ 5 2.92

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 314.4
LogP ≤ 5 2.92
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 103.6

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1ncc2cc(-c3ccccc3-c3cccnc3)c(N)nc2n1

InChI

InChI=1S/C18H14N6/c19-16-15(8-12-10-22-18(20)24-17(12)23-16)14-6-2-1-5-13(14)11-4-3-7-21-9-11/h1-10H,(H4,19,20,22,23,24)

InChIKey

PGVJESMCPBRKFE-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.

ChEMBL ChEMBL compound CHEMBL4551132 →
UniProt UniProt P37798 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4551132”) →

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)