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Compound Detail

CHEMBL4785376

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c(-c2ccc(F)cc2)nc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785376
Phase Preclinical
Structure Type MOL
InChI Key QEADHPNYEASZRQ-PKTZIBPZSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

525.7
MW (Da)
4.52
ALogP
5
HBA
3
HBD
121.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H40FN5O3
MW 525.67
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness -0.43

Activity Summary

IC50 10 meas. best 9.4
EC50 4 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.4 9.4 0.4 2
Histone deacetylase 3
CHEMBL1829
 IC50 9.15 9.15 0.7 2
Histone deacetylase 2
CHEMBL1937
 IC50 8.3 8.3 5.0 2
Class 1 histone deacetylase
CHEMBL4523988
 EC50 6.78 6.745 165.0 2
Human immunodeficiency virus
CHEMBL613758
 EC50 6.78 6.745 165.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.2 5.2 6364.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 4.76 4.76 17460.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.4 nM 9.4 Inhibition of HDAC1 (unknown origin) 32738976
Histone deacetylase 1 IC50 = 0.4 nM 9.4 Inhibition of HDAC1 (unknown origin) 34091041
Histone deacetylase 3 IC50 = 0.7 nM 9.15 Inhibition of HDAC3 (unknown origin) 32738976
Histone deacetylase 3 IC50 = 0.7 nM 9.15 Inhibition of HDAC3 (unknown origin) 34091041
Histone deacetylase 2 IC50 = 5.0 nM 8.3 Inhibition of HDAC2 (unknown origin) 32738976
Histone deacetylase 2 IC50 = 5.0 nM 8.3 Inhibition of HDAC2 (unknown origin) 34091041
Class 1 histone deacetylase EC50 = 165.0 nM 6.78 Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... 32738976
Human immunodeficiency virus EC50 = 165.0 nM 6.78 Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... 34091041
Class 1 histone deacetylase EC50 = 193.0 nM 6.71 Inhibition of Class 1 HDAC in VSV-G-pseudotyped HIV infected human 2C4 cell Jurk... 32738976
Human immunodeficiency virus EC50 = 193.0 nM 6.71 Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... 34091041
Histone deacetylase 8 IC50 = 6364.0 nM 5.2 Inhibition of HDAC8 (unknown origin) 32738976
Histone deacetylase 8 IC50 = 6364.0 nM 5.2 Inhibition of HDAC8 (unknown origin) 34091041
Histone deacetylase 6 IC50 = 17460.0 nM 4.76 Inhibition of HDAC6 (unknown origin) 32738976
Histone deacetylase 6 IC50 = 17460.0 nM 4.76 Inhibition of HDAC6 (unknown origin) 34091041

Literature References

PubMed DOI Target Context # Activities
32738976 10.1016/j.bmcl.2020.127367 Class 1 histone deacetylase 2
34091041 10.1016/j.bmcl.2021.128168 Human immunodeficiency virus 2
32738976 10.1016/j.bmcl.2020.127367 Histone deacetylase 8 1
32738976 10.1016/j.bmcl.2020.127367 Histone deacetylase 6 1
32738976 10.1016/j.bmcl.2020.127367 Histone deacetylase 2 1
32738976 10.1016/j.bmcl.2020.127367 Histone deacetylase 3 1
32738976 10.1016/j.bmcl.2020.127367 Histone deacetylase 1 1
34091041 10.1016/j.bmcl.2021.128168 Histone deacetylase 1 1
34091041 10.1016/j.bmcl.2021.128168 Histone deacetylase 2 1
34091041 10.1016/j.bmcl.2021.128168 Histone deacetylase 3 1
34091041 10.1016/j.bmcl.2021.128168 Histone deacetylase 6 1
34091041 10.1016/j.bmcl.2021.128168 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine