Ligand profile

CHEMBL4564355

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00245 — carbamoyl-phosphate synthase large subunit

Via homolog UniProt P37798 Formula C₁₈H₁₇Cl₂N₅O
pchembl 6.85 ~141.3 nM
Mol. weight 390.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4564355
UniProt (similar protein)
P37798
pchembl
6.850 (~141.3 nM)
Target protein
HT085_RS00245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.27 Da
LogP (Crippen) 3.40
H-bond donors 2
H-bond acceptors 6
TPSA 88.16 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 26
Fraction sp³ C 0.28
Formula C₁₈H₁₇Cl₂N₅O

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 88.2
  • −1 ≤ LogP ≤ 5 3.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.3
  • LogP ≤ 5 3.40
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 88.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(N3CCC(CO)C3)nc2n1
InChI 
InChI=1S/C18H17Cl2N5O/c19-13-2-1-3-14(20)15(13)12-6-11-7-22-18(21)24-16(11)23-17(12)25-5-4-10(8-25)9-26/h1-3,6-7,10,26H,4-5,8-9H2,(H2,21,22,23,24)
InChIKey 
MHYOCBRKSCIZIF-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)