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

CHEMBL466960

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
CC(C)(C)c1ccc(-c2noc(C(=O)NNC(=S)Nc3ccc(C(F)(F)F)cc3)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466960
Phase Preclinical
Structure Type MOL
InChI Key NTQRKGUDNORNMZ-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

463.5
MW (Da)
4.68
ALogP
5
HBA
3
HBD
92.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F3N5O2S
MW 463.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -2.17

Activity Summary

IC50 3 meas. best 5.32
Ki 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lethal factor
CHEMBL4372
 Ki 6.42 6.42 380.0 1
Lethal factor
CHEMBL4372
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lethal factor Ki = 380.0 nM 6.42 Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by ... 19359184
Lethal factor IC50 = 4800.0 nM 5.32 Inhibition of Bacillus anthracis lethal factor assessed as cleavage of MAPKK by ... 19359184

Literature References

PubMed DOI Target Context # Activities
18642893 10.1021/jm800639h NAD-dependent protein deacetylase sirtuin-1 2
18642893 10.1021/jm800639h NAD-dependent protein deacetylase sirtuin-2 2
19359184 10.1016/j.bmc.2009.03.040 Lethal factor 2
19359184 10.1016/j.bmc.2009.03.040 HeLa 1

Data from ChEMBL 36 via Core Engine