Ligand profile

CP6

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0476 — MATE efflux family protein

Via homolog UniProt Q8K0H1 Formula C₁₂H₁₃ClN₄
pchembl 6.84 ~144.5 nM
Mol. weight 248.72 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CP6
UniProt (similar protein)
Q8K0H1
pchembl
6.840 (~144.5 nM)
Target protein
VK055_0476

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 248.72 Da
LogP (Crippen) 2.52
H-bond donors 2
H-bond acceptors 4
TPSA 77.82 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.17
Formula C₁₂H₁₃ClN₄

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 77.8
  • −1 ≤ LogP ≤ 5 2.52
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 248.7
  • LogP ≤ 5 2.52
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCc1c(c(nc(n1)N)N)c2ccc(cc2)Cl
InChI 
InChI=1S/C12H13ClN4/c1-2-9-10(11(14)17-12(15)16-9)7-3-5-8(13)6-4-7/h3-6H,2H2,1H3,(H4,14,15,16,17)
InChIKey 
WKSAUQYGYAYLPV-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
Binding sites
PF01554

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_0476.

PDB 2

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

Ligand PDB entry

ChEMBL 13

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)