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Compound Detail

CHEMBL3800394

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COc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3800394
Phase Preclinical
Structure Type MOL
InChI Key MRHRACKJKBOJEI-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.73
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C21H18N2O4
MW 362.39
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.93

Activity Summary

IC50 10 meas. best 7.58
EC50 1 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 7.58 7.235 26.1 2
Histone deacetylase 8
CHEMBL3797017
 IC50 7.12 6.9267 75.4 3
Histone deacetylase 6
CHEMBL1865
 IC50 6.41 5.41 390.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.2 5.2 6300.0 2
Schistosoma mansoni
CHEMBL612893
 EC50 4.79 4.79 16100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 26.1 nM 7.58 Inhibition of recombinant human HDAC8 using Fluor de Lys as substrate preincubat... 26937828
Histone deacetylase 8 IC50 = 75.4 nM 7.12 Inhibition of recombinant Schistosoma mansoni HDAC8 expressed in Escherichia col... 26937828
Histone deacetylase 8 IC50 = 75.86 nM 7.12 Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate... 28259528
Histone deacetylase 8 IC50 = 130.0 nM 6.89 Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as s... 34392190
Histone deacetylase 8 IC50 = 290.0 nM 6.54 Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubate... 34392190
Histone deacetylase 6 IC50 = 390.0 nM 6.41 Inhibition of recombinant human HDAC6 using Cbz-(Ac)Lys-AMC as substrate preincu... 26937828
Histone deacetylase 1 IC50 = 6300.0 nM 5.2 Inhibition of recombinant human HDAC1 using Cbz-(Ac)Lys-AMC as substrate preincu... 26937828
Histone deacetylase 1 IC50 = 6340.0 nM 5.2 Inhibition of recombinant human HDAC1 using ZMAL as substrate incubated for 90 m... 34392190
Schistosoma mansoni EC50 = 16100.0 nM 4.79 Antiparasitic activity against schistosomula stage of Schistosoma mansoni assess... 26937828
Histone deacetylase 6 IC50 = 39000.0 nM 4.41 Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 m... 34392190

Literature References

PubMed DOI Target Context # Activities
26937828 10.1021/acs.jmedchem.5b01478 Schistosoma mansoni 10
26937828 10.1021/acs.jmedchem.5b01478 Histone deacetylase 8 2
26937828 10.1021/acs.jmedchem.5b01478 HEK293 2
34392190 10.1016/j.ejmech.2021.113745 Histone deacetylase 8 2
34392190 10.1016/j.ejmech.2021.113745 Schistosoma mansoni 2
26937828 10.1021/acs.jmedchem.5b01478 Histone deacetylase 1 1
26937828 10.1021/acs.jmedchem.5b01478 Histone deacetylase 6 1
28259528 10.1016/j.bmc.2017.02.020 Histone deacetylase 8 1
34392190 10.1016/j.ejmech.2021.113745 Histone deacetylase 1 1
34392190 10.1016/j.ejmech.2021.113745 Histone deacetylase 6 1
34392190 10.1016/j.ejmech.2021.113745 HEK293 1

Data from ChEMBL 36 via Core Engine