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Compound Detail

CHEMBL5423299

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

Basic Information

ChEMBL ID CHEMBL5423299
Phase Preclinical
Structure Type MOL
InChI Key ITXUXKXTVDKBBO-ZDUSSCGKSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
2.95
ALogP
6
HBA
3
HBD
104.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3O5
MW 409.44
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.95

Activity Summary

IC50 5 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.64 8.64 2.3 1
HepG2
CHEMBL395
 IC50 6.28 6.28 520.0 1
Bel-7402
CHEMBL614279
 IC50 6.09 6.09 810.0 1
Huh-7
CHEMBL614039
 IC50 5.75 5.75 1790.0 1
AML12
CHEMBL5058625
 IC50 5.49 5.49 3270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 2.3 nM 8.64 Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as s... 37498552
HepG2 IC50 = 520.0 nM 6.28 Cytotoxicity against human HepG2 cells incubated for 72 hrs measured by MTT assa... 37498552
Bel-7402 IC50 = 810.0 nM 6.09 Cytotoxicity against human Bel-7402 cells incubated for 72 hrs measured by MTT a... 37498552
Huh-7 IC50 = 1790.0 nM 5.75 Cytotoxicity against human Huh-7 cells incubated for 72 hrs measured by MTT assa... 37498552
AML12 IC50 = 3270.0 nM 5.49 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