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Compound Detail

CHEMBL191091

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CC(C)C(C(=O)Nc1ccc(C(=O)NO)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191091
Phase Preclinical
Structure Type MOL
InChI Key LAMIXXKAWNLXOC-UHFFFAOYSA-N
12
Targets
19
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

312.4
MW (Da)
3.18
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O3
MW 312.37
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.94

Activity Summary

IC50 12 meas. best 7.92
EC50 7 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 IC50 7.92 7.92 12.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.6 7.6 25.0 1
Histone deacetylase
CHEMBL2093865
 IC50 7.52 7.52 30.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.36 7.36 44.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 7.06 7.06 87.0 1
MM96L
CHEMBL614170
 IC50 6.52 6.52 300.0 1
NFF
CHEMBL614198
 IC50 6.3 6.3 500.0 1
HT-29
CHEMBL384
 IC50 6.22 6.22 600.0 1
HeLa
CHEMBL399
 IC50 6.16 6.16 700.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 6.11 6.11 770.0 1
MM96L
CHEMBL614170
 EC50 6.05 6.05 900.0 1
A549
CHEMBL392
 IC50 5.82 5.82 1500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.82 5.82 1500.0 1
HT-29
CHEMBL384
 EC50 5.77 5.77 1700.0 1
Histone deacetylase 1
CHEMBL325
 EC50 5.75 5.75 1800.0 1
MDA-MB-231
CHEMBL400
 EC50 5.62 5.62 2400.0 1
HeLa
CHEMBL399
 EC50 5.09 5.09 8100.0 1
A549
CHEMBL392
 EC50 4.81 4.81 15600.0 1
NFF
CHEMBL614198
 EC50 4.61 4.61 24300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 IC50 = 12.0 nM 7.92 Inhibition of human recombinant HDAC3 pre-incubated for 30 mins before Ac-Leu- G... 32383881
Histone deacetylase 1 IC50 = 25.0 nM 7.6 Inhibition of human recombinant HDAC1 pre-incubated for 30 mins before Ac-Leu- G... 32383881
Histone deacetylase IC50 = 30.0 nM 7.52 In vitro inhibitory concentration against histone deacetylase of DU-145 prostate... 16107152
Histone deacetylase 2 IC50 = 44.0 nM 7.36 Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before Ac-Leu- G... 32383881
Histone deacetylase 8 IC50 = 87.0 nM 7.06 Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- G... 32383881
MM96L IC50 = 300.0 nM 6.52 Cytotoxicity against human MM96L cells assessed as reduction in cell viability i... 32383881
NFF IC50 = 500.0 nM 6.3 Cytotoxicity against human NFF cells assessed as reduction in cell viability inc... 32383881
HT-29 IC50 = 600.0 nM 6.22 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability i... 32383881
HeLa IC50 = 700.0 nM 6.16 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 32383881
Histone deacetylase 7 IC50 = 770.0 nM 6.11 Inhibition of human recombinant HDAC7 pre-incubated for 15 mins before Ac-Leu-Gl... 32383881
MM96L EC50 = 900.0 nM 6.05 Cytotoxicity against human MM96L cells assessed as increase in intracellular cas... 32383881
MDA-MB-231 IC50 = 1500.0 nM 5.82 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 32383881
A549 IC50 = 1500.0 nM 5.82 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 32383881
HT-29 EC50 = 1700.0 nM 5.77 Cytotoxicity against human HT-29 cells assessed as increase in intracellular cas... 32383881
Histone deacetylase 1 EC50 = 1800.0 nM 5.75 Inhibition of HDAC1 in human MM96L cells assessed as activation of histone H4 ac... 32383881
MDA-MB-231 EC50 = 2400.0 nM 5.62 Cytotoxicity against human MDA-MB-231 cells assessed as increase in intracellula... 32383881
HeLa EC50 = 8100.0 nM 5.09 Cytotoxicity against human HeLa cells assessed as increase in intracellular casp... 32383881
A549 EC50 = 15600.0 nM 4.81 Cytotoxicity against human A549 cells assessed as increase in intracellular casp... 32383881
NFF EC50 = 24300.0 nM 4.61 Cytotoxicity against human NFF cells assessed as increase in intracellular caspa... 32383881

Literature References

PubMed DOI Target Context # Activities
32383881 10.1021/acs.jmedchem.0c00230 Unchecked 5
32383881 10.1021/acs.jmedchem.0c00230 Histone deacetylase 1 2
32383881 10.1021/acs.jmedchem.0c00230 A549 2
32383881 10.1021/acs.jmedchem.0c00230 HT-29 2
32383881 10.1021/acs.jmedchem.0c00230 HeLa 2
32383881 10.1021/acs.jmedchem.0c00230 MDA-MB-231 2
32383881 10.1021/acs.jmedchem.0c00230 MM96L 2
32383881 10.1021/acs.jmedchem.0c00230 NFF 2
16107152 10.1021/jm0503749 Histone deacetylase 1
32383881 10.1021/acs.jmedchem.0c00230 Histone deacetylase 2 1
32383881 10.1021/acs.jmedchem.0c00230 Histone deacetylase 3 1
32383881 10.1021/acs.jmedchem.0c00230 Histone deacetylase 8 1
32383881 10.1021/acs.jmedchem.0c00230 Histone deacetylase 7 1

Data from ChEMBL 36 via Core Engine