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Compound Detail

CHEMBL5219978

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C4CC4)nc3cc2F)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5219978
Phase Preclinical
Structure Type MOL
InChI Key FYEBEZDMANQCNO-NAKRPHOHSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
6.73
ALogP
6
HBA
1
HBD
88.3
PSA (Ų)
0.25
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H41FN4O3
MW 560.71
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.30

Activity Summary

IC50 6 meas. best 8.74
EC50 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.74 8.74 1.8 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.72 8.72 1.9 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.23 8.23 5.9 1
Unchecked
CHEMBL612545
 EC50 6.68 6.65 210.0 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 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 1.8 nM 8.74 Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... 33797924
Histone deacetylase 3 IC50 = 1.9 nM 8.72 Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... 33797924
Histone deacetylase 2 IC50 = 5.9 nM 8.23 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Unchecked EC50 = 210.0 nM 6.68 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Unchecked EC50 = 240.0 nM 6.62 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 = 24000.0 nM 4.62 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