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

CHEMBL4241370

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)(CCCCC(=O)NO)Nc1c(Nc2ccc(C(F)(F)F)cc2)c(=O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4241370
Phase Preclinical
Structure Type MOL
InChI Key RHUMXXCHLQENCI-UHFFFAOYSA-N
11
Targets
12
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

413.4
MW (Da)
3.30
ALogP
6
HBA
4
HBD
107.5
PSA (Ų)
0.22
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22F3N3O4
MW 413.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.55

Activity Summary

Ki 11 meas. best 9.57
EC50 1 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 Ki 9.57 9.285 0.3 2
Polyamine deacetylase HDAC10
CHEMBL5103
 Ki 8.52 8.52 3.0 1
HuT78
CHEMBL613978
 EC50 8.14 8.14 7.3 1
Histone deacetylase 3
CHEMBL1829
 Ki 7.92 7.92 12.0 1
Histone deacetylase 11
CHEMBL3310
 Ki 7.68 7.68 21.0 1
Histone deacetylase 2
CHEMBL1937
 Ki 7.64 7.64 23.0 1
Histone deacetylase 8
CHEMBL3192
 Ki 6.96 6.96 110.0 1
Histone deacetylase 6
CHEMBL1865
 Ki 6.89 6.89 130.0 1
Histone deacetylase 5
CHEMBL2563
 Ki 6.44 6.44 360.0 1
Histone deacetylase 7
CHEMBL2716
 Ki 5.77 5.77 1700.0 1
Histone deacetylase 4
CHEMBL3524
 Ki 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 Ki = 0.27 nM 9.57 Inhibition of human recombinant HDAC1 using Fluor de Lys as substrate after 2 hr... 30122227
Histone deacetylase 1 Ki = 1.0 nM 9.0 Inhibition of human recombinant HDAC1 using fluorogenic HDAC substrate after 15 ... 30122227
Polyamine deacetylase HDAC10 Ki = 3.0 nM 8.52 Inhibition of human recombinant HDAC10 using fluorogenic HDAC substrate after 45... 30122227
HuT78 EC50 = 7.3 nM 8.14 Pro-apoptotic activity in human HUT78 cells after 18 hrs by caspase-Glo 3/7 assa... 30122227
Histone deacetylase 3 Ki = 12.0 nM 7.92 Inhibition of human recombinant HDAC3 using fluorogenic HDAC substrate after 10 ... 30122227
Histone deacetylase 11 Ki = 21.0 nM 7.68 Inhibition of human recombinant HDAC11 using fluorogenic HDAC substrate class 2a... 30122227
Histone deacetylase 2 Ki = 23.0 nM 7.64 Inhibition of human recombinant HDAC2 using fluorogenic HDAC substrate after 15 ... 30122227
Histone deacetylase 8 Ki = 110.0 nM 6.96 Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate after 15 ... 30122227
Histone deacetylase 6 Ki = 130.0 nM 6.89 Inhibition of human recombinant HDAC6 using fluorogenic HDAC substrate after 30 ... 30122227
Histone deacetylase 5 Ki = 360.0 nM 6.44 Inhibition of human recombinant HDAC5 using fluorogenic HDAC substrate class 2a ... 30122227
Histone deacetylase 7 Ki = 1700.0 nM 5.77 Inhibition of human recombinant HDAC7 using fluorogenic HDAC substrate class 2a ... 30122227
Histone deacetylase 4 Ki = 3400.0 nM 5.47 Inhibition of human recombinant HDAC4 using fluorogenic HDAC substrate class 2a ... 30122227

Literature References

PubMed DOI Target Context # Activities
30122227 10.1016/j.bmcl.2018.06.029 Unchecked 7
30122227 10.1016/j.bmcl.2018.06.029 No relevant target 2
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 1 2
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 9 1
30122227 10.1016/j.bmcl.2018.06.029 ADMET 1
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 11 1
30122227 10.1016/j.bmcl.2018.06.029 NAD-dependent protein deacetylase sirtuin-7 1
30122227 10.1016/j.bmcl.2018.06.029 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
30122227 10.1016/j.bmcl.2018.06.029 NAD-dependent protein deacetylase sirtuin-2 1
30122227 10.1016/j.bmcl.2018.06.029 NAD-dependent protein deacetylase sirtuin-1 1
30122227 10.1016/j.bmcl.2018.06.029 Polyamine deacetylase HDAC10 1
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 6 1
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 7 1
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 5 1
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 4 1
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 8 1
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 3 1
30122227 10.1016/j.bmcl.2018.06.029 Histone deacetylase 2 1
30122227 10.1016/j.bmcl.2018.06.029 HuT78 1

Data from ChEMBL 36 via Core Engine