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

CHEMBL3392741

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
Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3392741
Phase Preclinical
Structure Type MOL
InChI Key QZUGMNXETPARLI-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

517.5
MW (Da)
6.19
ALogP
5
HBA
2
HBD
88.2
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F3N3O3S2
MW 517.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.19

Activity Summary

IC50 9 meas. best 6.02
EC50 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin carboxyl-terminal hydrolase 8
CHEMBL2157854
 IC50 6.02 5.79 950.0 3
Ubiquitin carboxyl-terminal hydrolase 2
CHEMBL1293227
 IC50 5.96 5.7867 1100.0 3
HCT-116
CHEMBL394
 IC50 5.96 5.96 1100.0 1
HCT-116
CHEMBL394
 EC50 5.44 5.44 3600.0 1
MCF7
CHEMBL387
 IC50 5.03 5.03 9300.0 1
MCF-10A
CHEMBL614321
 IC50 4.84 4.84 14500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin carboxyl-terminal hydrolase 8 IC50 = 950.0 nM 6.02 Inhibition of human USP8 using Di-Ub IQF as substrate incubated for 15 mins by K... 32092586
Ubiquitin carboxyl-terminal hydrolase 8 IC50 = 950.0 nM 6.02 Inhibition of USP8 (unknown origin) using Di-Ub IQF K48-02 as substrate preincub... 38452725
Ubiquitin carboxyl-terminal hydrolase 2 IC50 = 1100.0 nM 5.96 Inhibition of human USP2 using Di-Ub IQF as substrate incubated for 15 mins by K... 32092586
Ubiquitin carboxyl-terminal hydrolase 2 IC50 = 1100.0 nM 5.96 Inhibition of USP2 (unknown origin) using Di-Ub IQF K48-4 as substrate preincuba... 38452725
HCT-116 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human HCT-116 cells assessed as reduction in ... 38262120
HCT-116 EC50 = 3600.0 nM 5.44 Anticancer activity against human HCT-116 cells assessed as cell growth inhibiti... 32092586
Ubiquitin carboxyl-terminal hydrolase 2 IC50 = 3600.0 nM 5.44 Inhibition of USP2 (267 to 599 residues) (unknown origin) expressed in Escherich... 38452725
Ubiquitin carboxyl-terminal hydrolase 8 IC50 = 4700.0 nM 5.33 Inhibition of N-terminal His6 tagged USP8 (734 to 1110 residues) (unknown origin... 38452725
MCF7 IC50 = 9300.0 nM 5.03 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38452725
MCF-10A IC50 = 14500.0 nM 4.84 Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth i... 38452725

Literature References

PubMed DOI Target Context # Activities
38452725 10.1016/j.ejmech.2024.116275 Ubiquitin carboxyl-terminal hydrolase 8 3
38452725 10.1016/j.ejmech.2024.116275 ADMET 3
38452725 10.1016/j.ejmech.2024.116275 4T1 3
38452725 10.1016/j.ejmech.2024.116275 Ubiquitin carboxyl-terminal hydrolase 2 2
32092586 10.1016/j.ejmech.2020.112107 Ubiquitin carboxyl-terminal hydrolase 2 1
32092586 10.1016/j.ejmech.2020.112107 Ubiquitin carboxyl-terminal hydrolase 8 1
32092586 10.1016/j.ejmech.2020.112107 HCT-116 1
38452725 10.1016/j.ejmech.2024.116275 MCF7 1
38452725 10.1016/j.ejmech.2024.116275 MCF-10A 1
38262120 10.1016/j.ejmech.2024.116161 HCT-116 1

Data from ChEMBL 36 via Core Engine