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Compound Detail

CHEMBL5218926

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3ccncc3)cc2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5218926
Phase Preclinical
Structure Type MOL
InChI Key UTPAUKFZOVQYCD-IZLXSDGUSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

527.7
MW (Da)
5.96
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.28
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H41N5O2
MW 527.71
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.18

Activity Summary

IC50 6 meas. best 9.55
EC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.55 9.55 0.3 1
Histone deacetylase 3
CHEMBL1829
 IC50 9.34 9.34 0.5 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.51 8.51 3.1 1
Unchecked
CHEMBL612545
 EC50 7.34 7.315 46.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.22 5.22 6000.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.11 5.11 7700.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.28 nM 9.55 Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... 33797924
Histone deacetylase 3 IC50 = 0.46 nM 9.34 Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... 33797924
Histone deacetylase 2 IC50 = 3.1 nM 8.51 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Unchecked EC50 = 46.0 nM 7.34 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Unchecked EC50 = 51.0 nM 7.29 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6000.0 nM 5.22 Inhibition of human ERG 33797924
Histone deacetylase 6 IC50 = 7700.0 nM 5.11 Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... 33797924
Histone deacetylase 8 IC50 = 10000.0 nM 5.0 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