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Compound Detail

CHEMBL141502

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COc1ccc2[nH]cc(CCNCc3ccc(/C=C/C(=O)NO)cc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141502
Phase Preclinical
Structure Type MOL
InChI Key SKBXAZQJXDJNFI-RMKNXTFCSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.03
ALogP
4
HBA
4
HBD
86.4
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O3
MW 365.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.27

Activity Summary

IC50 7 meas. best 8.29
EC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 8.29 8.29 5.1 2
Histone deacetylase
CHEMBL2093865
 IC50 7.85 7.85 14.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.67 7.67 21.4 2
HCT-116
CHEMBL394
 IC50 7.52 7.52 30.0 1
NCI-H1299
CHEMBL612255
 IC50 6.24 6.24 580.0 1
No relevant target
CHEMBL2362975
 EC50 4.77 4.77 17100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 5.1 nM 8.29 Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 3 IC50 = 5.129 nM 8.29 Inhibition of recombinant HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase IC50 = 14.0 nM 7.85 Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H129... 14521422
Histone deacetylase 6 IC50 = 21.4 nM 7.67 Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
Histone deacetylase 6 IC50 = 21.38 nM 7.67 Inhibition of recombinant HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as su... 33769811
HCT-116 IC50 = 30.0 nM 7.52 Inhibitory activity against HCT116 human colon cell growth 14521422
NCI-H1299 IC50 = 580.0 nM 6.24 Inhibitory activity against H1299 human lung carcinoma cell growth 14521422
No relevant target EC50 = 17100.0 nM 4.77 Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... 33769811

Literature References

PubMed DOI Target Context # Activities
14521422 10.1021/jm030235w Mus musculus 15
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 3 2
33769811 10.1021/acs.jmedchem.0c01940 Histone deacetylase 6 2
33769811 10.1021/acs.jmedchem.0c01940 No relevant target 2
14521422 10.1021/jm030235w Histone deacetylase 1
14521422 10.1021/jm030235w NCI-H1299 1
14521422 10.1021/jm030235w HCT-116 1
33769811 10.1021/acs.jmedchem.0c01940 Unchecked 1
33769811 10.1021/acs.jmedchem.0c01940 ADMET 1

Data from ChEMBL 36 via Core Engine