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Compound Detail

CHEMBL4126661

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CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126661
Phase Preclinical
Structure Type MOL
InChI Key XCLPBILTRRWOIL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

352.3
MW (Da)
2.87
ALogP
5
HBA
2
HBD
78.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15F3N4O2
MW 352.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.79

Activity Summary

IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 11
CHEMBL3310
 IC50 8.52 8.17 3.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.25 5.25 5600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 22.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 11 IC50 = 3.0 nM 8.52 Inhibition of full length recombinant human HDAC11 expressed in baculoviral expr... 29776742
Histone deacetylase 11 IC50 = 15.0 nM 7.82 Inhibition of NanoLuc-tagged HDAC11 (unknown origin) by BRET assay 29776742
Histone deacetylase 8 IC50 = 5600.0 nM 5.25 Inhibition of full length recombinant human HDAC8 using fluorescent-labeled pept... 29776742

Literature References

PubMed DOI Target Context # Activities
29776742 10.1016/j.bmcl.2018.05.021 Unchecked 10
29776742 10.1016/j.bmcl.2018.05.021 No relevant target 2
- 10.6019/CHEMBL5724709 Fibroblast 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 HEK-293T 2
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 11 2
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 9 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 6 1
29776742 10.1016/j.bmcl.2018.05.021 Polyamine deacetylase HDAC10 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 8 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 7 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 5 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 4 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 3 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 2 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 1 1

Data from ChEMBL 36 via Core Engine