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Compound Detail

CHEMBL5219634

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(OC)ccc3c2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219634
Phase Preclinical
Structure Type MOL
InChI Key VOCUPJYYWCXUPO-RSXGOPAZSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

531.7
MW (Da)
5.45
ALogP
6
HBA
2
HBD
100.2
PSA (Ų)
0.30
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

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 -0.34

Activity Summary

IC50 6 meas. best 9.4
EC50 2 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.4 9.4 0.4 1
Histone deacetylase 3
CHEMBL1829
 IC50 9.39 9.39 0.4 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 EC50 7.38 7.305 42.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.48 5.48 3300.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.38 5.38 4200.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.08 5.08 8300.0 1

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 recombinant human HDAC1 using BML-KI104 as substrate preincubated ... 33797924
Histone deacetylase 3 IC50 = 0.41 nM 9.39 Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... 33797924
Histone deacetylase 2 IC50 = 2.2 nM 8.66 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Unchecked EC50 = 42.0 nM 7.38 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Unchecked EC50 = 59.0 nM 7.23 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3300.0 nM 5.48 Inhibition of human ERG 33797924
Histone deacetylase 6 IC50 = 4200.0 nM 5.38 Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... 33797924
Histone deacetylase 8 IC50 = 8300.0 nM 5.08 Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... 33797924

Literature References

PubMed DOI Target Context # Activities
33797924 10.1021/acs.jmedchem.0c02150 Unchecked 2
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