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Compound Detail

CHEMBL4745088

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc3ccccc3c2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4745088
Phase Preclinical
Structure Type MOL
InChI Key SIENTSAPLQGLGF-RSXGOPAZSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
5.44
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39N5O2
MW 501.68
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.24

Activity Summary

IC50 12 meas. best 9.52
EC50 2 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 9.52 9.2333 0.3 3
Histone deacetylase 1
CHEMBL325
 IC50 9.4 9.1533 0.4 3
Histone deacetylase 2
CHEMBL1937
 IC50 8.64 8.42 2.3 3
Unchecked
CHEMBL612545
 EC50 6.6 6.575 250.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 5.82 5.82 1500.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.07 5.07 8600.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 0.3 nM 9.52 Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale ... 33738059
Histone deacetylase 1 IC50 = 0.4 nM 9.4 Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale ... 33738059
Histone deacetylase 3 IC50 = 0.6 nM 9.22 Inhibition of HDAC3 (unknown origin) using compound purified by traditional prep... 33738059
Histone deacetylase 1 IC50 = 0.9 nM 9.05 Inhibition of HDAC1 (unknown origin) using compound purified by traditional prep... 33738059
Histone deacetylase 1 IC50 = 0.98 nM 9.01 Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... 33797924
Histone deacetylase 3 IC50 = 1.1 nM 8.96 Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... 33797924
Histone deacetylase 2 IC50 = 2.3 nM 8.64 Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale ... 33738059
Histone deacetylase 2 IC50 = 4.2 nM 8.38 Inhibition of HDAC2 (unknown origin) using compound purified by traditional prep... 33738059
Histone deacetylase 2 IC50 = 5.8 nM 8.24 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Unchecked EC50 = 250.0 nM 6.6 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Unchecked EC50 = 280.0 nM 6.55 Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... 33797924
Histone deacetylase 6 IC50 = 1500.0 nM 5.82 Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... 33797924
Histone deacetylase 8 IC50 = 8600.0 nM 5.07 Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... 33797924
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 11000.0 nM 4.96 Inhibition of human ERG 33797924

Literature References

PubMed DOI Target Context # Activities
33738059 10.1021/acsmedchemlett.0c00596 Histone deacetylase 1 2
33738059 10.1021/acsmedchemlett.0c00596 Histone deacetylase 2 2
33738059 10.1021/acsmedchemlett.0c00596 Histone deacetylase 3 2
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