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Compound Detail

CHEMBL5219490

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccncc3nc2OC)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219490
Phase Preclinical
Structure Type MOL
InChI Key ZRFLMIZPTHEEJS-RPBOFIJWSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

547.7
MW (Da)
5.50
ALogP
8
HBA
1
HBD
110.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H41N5O4
MW 547.70
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.28

Activity Summary

IC50 6 meas. best 9.35
EC50 2 meas. best 7.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.35 9.35 0.5 1
Histone deacetylase 3
CHEMBL1829
 IC50 9.31 9.31 0.5 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.49 8.49 3.2 1
Unchecked
CHEMBL612545
 EC50 7.21 7.155 62.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 6.52 6.52 300.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.62 4.62 24000.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.45 nM 9.35 Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... 33797924
Histone deacetylase 3 IC50 = 0.49 nM 9.31 Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... 33797924
Histone deacetylase 2 IC50 = 3.2 nM 8.49 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Unchecked EC50 = 62.0 nM 7.21 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Unchecked EC50 = 80.0 nM 7.1 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Histone deacetylase 6 IC50 = 300.0 nM 6.52 Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... 33797924
Histone deacetylase 8 IC50 = 24000.0 nM 4.62 Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... 33797924
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 40000.0 nM 4.4 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