Ligand profile

CHEMBL4563086

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00245 — carbamoyl-phosphate synthase large subunit

Via homolog UniProt P37798 Formula C₁₈H₁₈Cl₂N₆O
pchembl 7.08 ~83.2 nM
Mol. weight 405.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4563086
UniProt (similar protein)
P37798
pchembl
7.080 (~83.2 nM)
Target protein
HT085_RS00245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 405.29 Da
LogP (Crippen) 2.48
H-bond donors 3
H-bond acceptors 7
TPSA 114.18 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.28
Formula C₁₈H₁₈Cl₂N₆O

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 114.2
  • −1 ≤ LogP ≤ 5 2.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 405.3
  • LogP ≤ 5 2.48
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 114.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCC1(O)CCN(c2nc3nc(N)ncc3cc2-c2c(Cl)cccc2Cl)C1
InChI 
InChI=1S/C18H18Cl2N6O/c19-12-2-1-3-13(20)14(12)11-6-10-7-23-17(22)25-15(10)24-16(11)26-5-4-18(27,8-21)9-26/h1-3,6-7,27H,4-5,8-9,21H2,(H2,22,23,24,25)
InChIKey 
ZNCBLNKUOFDECU-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)