Ligand profile

CHEMBL1783857

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P26431 Formula C₂₅H₃₇ClN₆O₆S
pchembl 8.35 ~4.5 nM
Mol. weight 585.13 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1783857
UniProt (similar protein)
P26431
pchembl
8.350 (~4.5 nM)
Target protein
KP13_04775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 585.13 Da
LogP (Crippen) 1.33
H-bond donors 3
H-bond acceptors 8
TPSA 161.81 Ų
Rotatable bonds 10
Aromatic rings 2 / 3
Heavy atoms 39
Fraction sp³ C 0.44
Formula C₂₅H₃₇ClN₆O₆S

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 161.8
  • −1 ≤ LogP ≤ 5 1.33
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 585.1
  • LogP ≤ 5 1.33
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 161.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C(C)N1CCN(Cc2ccc(OC)c(OC)c2OC)CC1.Cl
InChI 
InChI=1S/C25H36N6O6S.ClH/c1-16(19-8-6-17(24(32)29-25(26)27)14-21(19)38(33,34)28-2)31-12-10-30(11-13-31)15-18-7-9-20(35-3)23(37-5)22(18)36-4;/h6-9,14,16,28H,10-13,15H2,1-5H3,(H4,26,27,29,32);1H
InChIKey 
KKQPUDRGFMILMY-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
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)