Ligand profile

CHEMBL5845250

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04775 — putative Na(+)/H(+) exchanger protein

Via homolog UniProt P48764 Formula C₄₃H₆₆ClN₉O₁₀
pchembl 8.58 ~2.6 nM
Mol. weight 904.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5845250
UniProt (similar protein)
P48764
pchembl
8.580 (~2.6 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 904.51 Da
LogP (Crippen) 2.54
H-bond donors 5
H-bond acceptors 15
TPSA 226.20 Ų
Rotatable bonds 34
Aromatic rings 3 / 4
Heavy atoms 63
Fraction sp³ C 0.60
Formula C₄₃H₆₆ClN₉O₁₀

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 226.2
  • −1 ≤ LogP ≤ 5 2.54
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 904.5
  • LogP ≤ 5 2.54
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 34
  • TPSA ≤ 140 Ų 226.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)cc2)CC1
InChI 
InChI=1S/C43H66ClN9O10/c1-2-47-39(54)9-17-56-21-25-60-29-31-63-32-30-61-26-22-57-18-10-40(55)48-11-19-58-23-27-62-28-24-59-20-16-52-12-14-53(15-13-52)36-6-3-34(4-7-36)41-37-33-35(44)5-8-38(37)49-43(50-41)51-42(45)46/h3-8,33H,2,9-32H2,1H3,(H,47,54)(H,48,55)(H4,45,46,49,50,51)
InChIKey 
QJKWRHMQWDIHNG-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
762945
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 KP13_04775.

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)