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Compound Detail

CHEMBL3235790

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N#CCc1ccc(-c2ccc(/C=C/C(=O)NO)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3235790
Phase Preclinical
Structure Type MOL
InChI Key ZDEMAYQXILUXCI-QHHAFSJGSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

447.0
MW (Da)
6.06
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27ClN2O2
MW 446.98
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.15

Activity Summary

IC50 14 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.39 6.39 408.0 1
IGROV-1
CHEMBL613984
 IC50 6.05 6.05 900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.8 5.685 1600.0 2
HCT-116
CHEMBL394
 IC50 5.6 5.6 2500.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.54 5.54 2910.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.4 4.4 40100.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.37 4.37 42300.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.31 4.31 49200.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.31 4.31 48500.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 4.2 4.2 63400.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 4.19 4.19 63900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 408.0 nM 6.39 Inhibition of human HDAC6 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
IGROV-1 IC50 = 900.0 nM 6.05 Antiproliferative activity against human IGROV1 cells assessed as growth inhibit... 24742384
NON-PROTEIN TARGET IC50 = 1600.0 nM 5.8 Antiproliferative activity against p53 defective cis-platinum-resistant human IG... 24742384
HCT-116 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human HCT116 cells assessed as growth inhibit... 24742384
NON-PROTEIN TARGET IC50 = 2700.0 nM 5.57 Antiproliferative activity against human H460 cells assessed as growth inhibitio... 24742384
Histone deacetylase 8 IC50 = 2910.0 nM 5.54 Inhibition of human HDAC8 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 4 IC50 = 40100.0 nM 4.4 Inhibition of human HDAC4 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 9 IC50 = 42300.0 nM 4.37 Inhibition of human HDAC9 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 1 IC50 = 48500.0 nM 4.31 Inhibition of human HDAC1 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 7 IC50 = 49200.0 nM 4.31 Inhibition of human HDAC7 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Histone deacetylase 11 IC50 = 63400.0 nM 4.2 Inhibition of human HDAC11 using fluorogenic tetrapeptide RHKKAc as substrate 24742384
Polyamine deacetylase HDAC10 IC50 = 63900.0 nM 4.19 Inhibition of human HDAC10 using fluorogenic tetrapeptide RHKKAc as substrate 24742384

Literature References

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

Data from ChEMBL 36 via Core Engine