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Compound Detail

CHEMBL5221068

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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(C2=CC3OC=NC3C=C2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5221068
Phase Preclinical
Structure Type MOL
InChI Key PTTHXWHSGFRYLP-HNMULJTMSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
3.98
ALogP
6
HBA
2
HBD
99.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H39N5O3
MW 493.65
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 0.50

Activity Summary

IC50 6 meas. best 8.64
EC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 8.64 8.64 2.3 1
Histone deacetylase 1
CHEMBL325
 IC50 8.44 8.44 3.6 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 EC50 6.66 6.64 220.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 5.12 5.12 7600.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.01 5.01 9700.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.24 4.24 58000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 2.3 nM 8.64 Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... 33797924
Histone deacetylase 1 IC50 = 3.6 nM 8.44 Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... 33797924
Histone deacetylase 2 IC50 = 19.0 nM 7.72 Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... 33797924
Unchecked EC50 = 220.0 nM 6.66 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
Histone deacetylase 6 IC50 = 7600.0 nM 5.12 Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... 33797924
Histone deacetylase 8 IC50 = 9700.0 nM 5.01 Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... 33797924
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 58000.0 nM 4.24 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