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Compound Detail

CHEMBL4856631

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3c(=O)n(C)ccc3c2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856631
Phase Preclinical
Structure Type MOL
InChI Key HRMSPADHUDDHPW-FTJBHMTQSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
4.75
ALogP
6
HBA
2
HBD
100.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41N5O3
MW 531.70
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.11

Activity Summary

IC50 6 meas. best 8.8
EC50 4 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 IC50 8.8 8.8 1.6 2
Unchecked
CHEMBL612545
 EC50 7.0 6.945 100.0 2
Human immunodeficiency virus
CHEMBL613758
 EC50 7.0 6.945 100.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 5.7 5.7 2000.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.25 5.25 5600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 IC50 = 1.6 nM 8.8 Inhibition of HDAC2 (unknown origin) 34091041
Histone deacetylase 2 IC50 = 1.6 nM 8.8 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Human immunodeficiency virus EC50 = 100.0 nM 7.0 Reactivation of HIV latency infected in human 2C4 cells in presence of 0.1 % NHS... 34091041
Unchecked EC50 = 100.0 nM 7.0 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Human immunodeficiency virus EC50 = 130.0 nM 6.89 Reactivation of HIV latency infected in human 2C4 cells in presence of 5 % NHS b... 34091041
Unchecked EC50 = 130.0 nM 6.89 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Histone deacetylase 6 IC50 = 2000.0 nM 5.7 Inhibition of HDAC6 (unknown origin) 34091041
Histone deacetylase 6 IC50 = 2000.0 nM 5.7 Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... 33797924
Histone deacetylase 8 IC50 = 5600.0 nM 5.25 Inhibition of HDAC8 (unknown origin) 34091041
Histone deacetylase 8 IC50 = 5600.0 nM 5.25 Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... 33797924

Literature References

PubMed DOI Target Context # Activities
34091041 10.1016/j.bmcl.2021.128168 Human immunodeficiency virus 2
33797924 10.1021/acs.jmedchem.0c02150 Unchecked 2
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
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 1 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 2 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 3 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 6 1
33797924 10.1021/acs.jmedchem.0c02150 Histone deacetylase 8 1
33797924 10.1021/acs.jmedchem.0c02150 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine