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Compound Detail

CHEMBL5219422

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cnccn3)cc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219422
Phase Preclinical
Structure Type MOL
InChI Key DDCDBKDXBVPBNH-FTJBHMTQSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

528.7
MW (Da)
5.35
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.31
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H40N6O2
MW 528.70
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.35

Activity Summary

IC50 6 meas. best 9.26
EC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.26 9.26 0.6 1
Histone deacetylase 3
CHEMBL1829
 IC50 9.12 9.12 0.8 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.39 8.39 4.1 1
Unchecked
CHEMBL612545
 EC50 7.3 7.27 50.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 5.11 5.11 7800.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.04 5.04 9200.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.55 nM 9.26 Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... 33797924
Histone deacetylase 3 IC50 = 0.75 nM 9.12 Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... 33797924
Histone deacetylase 2 IC50 = 4.1 nM 8.39 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Unchecked EC50 = 50.0 nM 7.3 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Unchecked EC50 = 58.0 nM 7.24 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Histone deacetylase 6 IC50 = 7800.0 nM 5.11 Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... 33797924
Histone deacetylase 8 IC50 = 9200.0 nM 5.04 Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... 33797924
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 21000.0 nM 4.68 Inhibition of human ERG 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