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Compound Detail

CHEMBL4764348

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C[C@H](CN1CCC[C@H]1C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764348
Phase Preclinical
Structure Type MOL
InChI Key DBWSFWPXCPNWRZ-VXGBXAGGSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.36
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21F3N4O2
MW 382.39
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.73

Activity Summary

IC50 3 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 7.16 6.69 70.0 2
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 70.0 nM 7.16 Inhibition of HDAC4 (unknown origin) using Boc Lys(TFA) as substrate by fluoroge... 33738065
Histone deacetylase 4 IC50 = 600.0 nM 6.22 Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC ... 33738065
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of Class 1/2b HDAC in human Jurkat E6.1 cells using Boc-Lys-(Ac)-AMC ... 33738065

Literature References

PubMed DOI Target Context # Activities
33738065 10.1021/acsmedchemlett.0c00532 Histone deacetylase 4 2
33738065 10.1021/acsmedchemlett.0c00532 Unchecked 2
33738065 10.1021/acsmedchemlett.0c00532 No relevant target 1

Data from ChEMBL 36 via Core Engine