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Compound Detail

CHEMBL5420243

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COc1ccc2c3c(oc2c1)CN([C@@H](CCSC)C(=O)Nc1ccc(C(=O)NO)cc1)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420243
Phase Preclinical
Structure Type MOL
InChI Key AUMGARRNERWLFZ-FQEVSTJZSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
3.68
ALogP
7
HBA
3
HBD
104.0
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O5S
MW 469.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.86

Activity Summary

IC50 5 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.68 8.68 2.1 1
HepG2
CHEMBL395
 IC50 6.85 6.85 140.0 1
Huh-7
CHEMBL614039
 IC50 6.42 6.42 380.0 1
Bel-7402
CHEMBL614279
 IC50 6.25 6.25 560.0 1
AML12
CHEMBL5058625
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.1 nM 8.68 Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as s... 37498552
HepG2 IC50 = 140.0 nM 6.85 Cytotoxicity against human HepG2 cells incubated for 72 hrs measured by MTT assa... 37498552
Huh-7 IC50 = 380.0 nM 6.42 Cytotoxicity against human Huh-7 cells incubated for 72 hrs measured by MTT assa... 37498552
Bel-7402 IC50 = 560.0 nM 6.25 Cytotoxicity against human Bel-7402 cells incubated for 72 hrs measured by MTT a... 37498552
AML12 IC50 = 3400.0 nM 5.47 Cytotoxicity against AML12 cells incubated for 72 hrs measured by MTT assay 37498552

Literature References

PubMed DOI Target Context # Activities
37498552 10.1021/acs.jmedchem.3c01008 Histone deacetylase 1 1
37498552 10.1021/acs.jmedchem.3c01008 Bel-7402 1
37498552 10.1021/acs.jmedchem.3c01008 HepG2 1
37498552 10.1021/acs.jmedchem.3c01008 Huh-7 1
37498552 10.1021/acs.jmedchem.3c01008 AML12 1

Data from ChEMBL 36 via Core Engine