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Compound Detail

CHEMBL4129930

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CC1(C)c2cccc(C(N)=O)c2CN1c1cnc(C(F)(F)F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129930
Phase Preclinical
Structure Type MOL
InChI Key WTZJBEDUYUCGGN-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
1
PK Parameters
13
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
2.85
ALogP
4
HBA
1
HBD
72.1
PSA (Ų)
0.92
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 C16H15F3N4O
MW 336.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.84

Pharmacokinetic Data

Parameter Value Units Species
CL 7.0 mL.min-1.g-1 Mus musculus

Literature References

PubMed DOI Target Context # Activities
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 11 2
29776742 10.1016/j.bmcl.2018.05.021 No relevant target 2
29776742 10.1016/j.bmcl.2018.05.021 ADMET 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 1 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 2 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 3 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 4 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 5 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 7 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 8 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 9 1
29776742 10.1016/j.bmcl.2018.05.021 Polyamine deacetylase HDAC10 1
29776742 10.1016/j.bmcl.2018.05.021 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine