Ligand profile

CHEMBL5989386

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₃₅H₅₂ClN₉O₈
pchembl 8.00 ~10.0 nM
Mol. weight 762.31 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5989386
UniProt (similar protein)
P48764
pchembl
8.000 (~10.0 nM)
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 762.31 Da
LogP (Crippen) 3.12
H-bond donors 7
H-bond acceptors 11
TPSA 225.32 Ų
Rotatable bonds 27
Aromatic rings 3 / 3
Heavy atoms 53
Fraction sp³ C 0.51
Formula C₃₅H₅₂ClN₉O₈

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 225.3
  • −1 ≤ LogP ≤ 5 3.12
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 762.3
  • LogP ≤ 5 3.12
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 27
  • TPSA ≤ 140 Ų 225.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCNC(=O)NCCOCCOCCNC(=O)NCCOCCOCCOCCOc1ccc(-c2nc(NC(=N)N)nc3ccc(Cl)cc23)cc1
InChI 
InChI=1S/C35H52ClN9O8/c1-2-3-10-39-34(46)40-11-14-48-17-18-49-15-12-41-35(47)42-13-16-50-19-20-51-21-22-52-23-24-53-28-7-4-26(5-8-28)31-29-25-27(36)6-9-30(29)43-33(44-31)45-32(37)38/h4-9,25H,2-3,10-24H2,1H3,(H2,39,40,46)(H2,41,42,47)(H4,37,38,43,44,45)
InChIKey 
IPQHQFRRLAKPNG-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
Activity
762969
Binding sites
PF00999

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_5137.

PDB 2

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

Ligand PDB entry

ChEMBL 99

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)