Ligand profile

CHEMBL4856046

Bioactivity hit from ChEMBL on a similar protein.

Bound to: A0A075B6I6

Via homolog UniProt P01721 Formula C₃₃H₃₄N₆O₄
pchembl 8.26 ~5.5 nM
Mol. weight 578.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4856046
UniProt (similar protein)
P01721
pchembl
8.260 (~5.5 nM)
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 578.67 Da
LogP (Crippen) 4.89
H-bond donors 1
H-bond acceptors 8
TPSA 105.21 Ų
Rotatable bonds 7
Aromatic rings 5 / 7
Heavy atoms 43
Fraction sp³ C 0.33
Formula C₃₃H₃₄N₆O₄

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 105.2
  • −1 ≤ LogP ≤ 5 4.89
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 578.7
  • LogP ≤ 5 4.89
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 105.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(CCN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(O[C@@H](C)c3ccccc3)ccc12
InChI 
InChI=1S/C33H34N6O4/c1-22-26-9-8-25(42-23(2)24-6-4-3-5-7-24)20-28(26)43-31(40)27(22)10-15-39-21-33(36-32(39)41)11-16-37(17-12-33)29-30-35-14-19-38(30)18-13-34-29/h3-9,13-14,18-20,23H,10-12,15-17,21H2,1-2H3,(H,36,41)/t23-/m0/s1
InChIKey 
CXXFDRBIXJJLGT-QHCPKHFHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ domain
Source
ChEMBL
Binding sites
PF07686

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to A0A075B6I6.

PDB 55

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

Ligand PDB entry

ChEMBL 28

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)