Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5631442

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2ccccc2OC)(c2ccsc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5631442
Phase Preclinical
Structure Type MOL
InChI Key AWQSFBWLDFPCKC-QRTMHTFLSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.50
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.65
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O4S
MW 430.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.94

Activity Summary

IC50 5 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Potassium voltage-gated channel subfamily A member 3
CHEMBL4633
 IC50 7.58 7.03 26.1 3
Potassium voltage-gated channel subfamily A member 1
CHEMBL2309
 IC50 6.91 6.91 124.1 1
Potassium voltage-gated channel subfamily A member 2
CHEMBL2086
 IC50 6.51 6.51 308.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Potassium voltage-gated channel subfamily A member 3 IC50 = 26.12 nM 7.58 Inhibition of Kv1.3 (unknown origin) expressed in PBMC derived PHA-activated T-l... 37454520
Potassium voltage-gated channel subfamily A member 1 IC50 = 124.1 nM 6.91 Inhibition of Kv1.1 (unknown origin) expressed in Xenopus laevis Oocyte cells by... 37454520
Potassium voltage-gated channel subfamily A member 3 IC50 = 135.6 nM 6.87 Inhibition of human Kv1.3 expressed in Xenopus laevis Oocyte cells by Electrophy... 37454520
Potassium voltage-gated channel subfamily A member 3 IC50 = 230.0 nM 6.64 Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp el... 37454520
Potassium voltage-gated channel subfamily A member 2 IC50 = 308.0 nM 6.51 Inhibition of Kv1.2 (unknown origin) expressed in Xenopus laevis Oocyte cells by... 37454520

Literature References

PubMed DOI Target Context # Activities
37454520 10.1016/j.ejmech.2023.115561 Potassium voltage-gated channel subfamily A member 3 7
37454520 10.1016/j.ejmech.2023.115561 No relevant target 2
37454520 10.1016/j.ejmech.2023.115561 T-cell line 2
37454520 10.1016/j.ejmech.2023.115561 T-cell 2
37454520 10.1016/j.ejmech.2023.115561 Potassium voltage-gated channel subfamily A member 4 1
37454520 10.1016/j.ejmech.2023.115561 Potassium voltage-gated channel subfamily A member 5 1
37454520 10.1016/j.ejmech.2023.115561 Potassium voltage-gated channel subfamily A member 6 1
37454520 10.1016/j.ejmech.2023.115561 Potassium voltage-gated channel subfamily A member 1 1
37454520 10.1016/j.ejmech.2023.115561 Potassium voltage-gated channel subfamily A member 2 1
37454520 10.1016/j.ejmech.2023.115561 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37454520 10.1016/j.ejmech.2023.115561 Unchecked 1

Data from ChEMBL 36 via Core Engine