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Compound Detail

CHEMBL343557

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Cn1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343557
Phase Preclinical
Structure Type MOL
InChI Key AEDUBEGTPWKDCX-ZHACJKMWSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.03
ALogP
4
HBA
3
HBD
66.3
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O2
MW 349.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.51

Activity Summary

IC50 12 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 9.7 9.7 0.2 1
Histone deacetylase 3
CHEMBL1829
 IC50 9.4 9.4 0.4 1
Histone deacetylase 2
CHEMBL1937
 IC50 8.92 8.92 1.2 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.8 8.8 1.6 1
HCT-116
CHEMBL394
 IC50 8.0 8.0 10.0 1
Histone deacetylase
CHEMBL2093865
 IC50 7.64 7.64 23.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 7.0 7.0 99.0 1
NCI-H1299
CHEMBL612255
 IC50 6.77 6.77 170.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 6.18 6.18 655.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.98 5.98 1044.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.69 5.69 2044.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 5.31 5.31 4849.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 0.2 nM 9.7 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 3 IC50 = 0.4 nM 9.4 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 2 IC50 = 1.2 nM 8.92 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 6 IC50 = 1.6 nM 8.8 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
HCT-116 IC50 = 10.0 nM 8.0 Inhibitory activity against HCT116 human colon cell growth 14521422
Histone deacetylase IC50 = 23.0 nM 7.64 Inhibitory activity against histone deacetylase (HDAC) enzyme obtained from H129... 14521422
Histone deacetylase 5 IC50 = 99.0 nM 7.0 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
NCI-H1299 IC50 = 170.0 nM 6.77 Inhibitory activity against H1299 human lung carcinoma cell growth 14521422
Histone deacetylase 4 IC50 = 655.0 nM 6.18 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 8 IC50 = 1044.0 nM 5.98 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 7 IC50 = 2044.0 nM 5.69 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 9 IC50 = 4849.0 nM 5.31 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -

Literature References

PubMed DOI Target Context # Activities
14521422 10.1021/jm030235w Mus musculus 3
14521422 10.1021/jm030235w Histone deacetylase 1
14521422 10.1021/jm030235w NCI-H1299 1
14521422 10.1021/jm030235w HCT-116 1

Data from ChEMBL 36 via Core Engine