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Compound Detail

CHEMBL3235787

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COc1ccc(-c2ccc(/C=C/C=C/C(=O)NO)cc2)cc1C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235787
Phase Preclinical
Structure Type MOL
InChI Key UDXLWODFRMOKRH-ZUVMSYQZSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

429.6
MW (Da)
5.90
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO3
MW 429.56
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.33

Activity Summary

IC50 9 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
IGROV-1
CHEMBL613984
 IC50 5.89 5.89 1300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.85 5.77 1400.0 2
HCT-116
CHEMBL394
 IC50 5.75 5.75 1800.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 4.78 4.78 16700.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.51 4.51 30600.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 4.42 4.42 38100.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.22 4.22 60100.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.11 4.11 77200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
IGROV-1 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human IGROV1 cells assessed as growth inhibit... 24742384
NON-PROTEIN TARGET IC50 = 1400.0 nM 5.85 Antiproliferative activity against human H460 cells assessed as growth inhibitio... 24742384
HCT-116 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human HCT116 cells assessed as growth inhibit... 24742384
NON-PROTEIN TARGET IC50 = 2030.0 nM 5.69 Antiproliferative activity against p53 defective cis-platinum-resistant human IG... 24742384
Histone deacetylase 6 IC50 = 16700.0 nM 4.78 Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 8 IC50 = 30600.0 nM 4.51 Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 11 IC50 = 38100.0 nM 4.42 Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 1 IC50 = 60100.0 nM 4.22 Inhibition of human HDAC1 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 7 IC50 = 77200.0 nM 4.11 Inhibition of human HDAC7 using fluorogenic tetrapeptide RHKKAc as substrate 24742384

Literature References

PubMed DOI Target Context # Activities
24742384 10.1016/j.ejmech.2014.04.021 IGROV-1 4
24742384 10.1016/j.ejmech.2014.04.021 NON-PROTEIN TARGET 2
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 6 2
24742384 10.1016/j.ejmech.2014.04.021 HCT-116 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 8 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 11 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 1 1
24742384 10.1016/j.ejmech.2014.04.021 Molecular identity unknown 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 7 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 3 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 4 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 5 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 9 1
24742384 10.1016/j.ejmech.2014.04.021 Polyamine deacetylase HDAC10 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 2 1
24742384 10.1016/j.ejmech.2014.04.021 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine