Ligand profile

CHEMBL3695098

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02483 — Sodium/solute symporter (SSS) family protein

Via homolog UniProt P13866 Formula C₂₇H₂₉F₃N₄O₄
pchembl 8.70 ~2.0 nM
Mol. weight 530.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3695098
UniProt (similar protein)
P13866
pchembl
8.700 (~2.0 nM)
Target protein
KP13_02483

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 530.55 Da
LogP (Crippen) 4.87
H-bond donors 2
H-bond acceptors 6
TPSA 94.48 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 38
Fraction sp³ C 0.37
Formula C₂₇H₂₉F₃N₄O₄

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 94.5
  • −1 ≤ LogP ≤ 5 4.87
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 530.5
  • LogP ≤ 5 4.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 94.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Oc1cccc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(CO[C@H](C)C(F)(F)F)c2)c1
InChI 
InChI=1S/C27H29F3N4O4/c1-16(2)38-22-9-5-8-21(12-22)34-23(13-24(33-34)32-26(36)20-11-25(35)31-14-20)19-7-4-6-18(10-19)15-37-17(3)27(28,29)30/h4-10,12-13,16-17,20H,11,14-15H2,1-3H3,(H,31,35)(H,32,33,36)/t17-,20+/m1/s1
InChIKey 
FMJWDQSOAHKTLW-XLIONFOSSA-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
265938
Binding sites
PF00474

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_02483.

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)