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Compound Detail

CHEMBL4092171

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CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1ccc(C#N)cc1)CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092171
Phase Preclinical
Structure Type MOL
InChI Key ACNMHKXKDCWNAR-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
5.33
ALogP
5
HBA
3
HBD
112.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O4
MW 436.51
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -1.05

Activity Summary

IC50 5 meas. best 5.0
EC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aorta
CHEMBL613606
 EC50 5.19 5.19 6500.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1
Hs 683
CHEMBL612596
 IC50 4.75 4.75 18000.0 1
T98G
CHEMBL614775
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aorta EC50 = 6500.0 nM 5.19 Myorelaxant activity in aortic rings isolated from Wistar rat assessed as reduct... 27267004
Unchecked IC50 = 10000.0 nM 5.0 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 28475330
Hs 683 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay 28475330
T98G IC50 = 26000.0 nM 4.58 Antiproliferative activity against human T98G cells after 72 hrs by MTT assay 28475330

Literature References

PubMed DOI Target Context # Activities
28475330 10.1021/acs.jmedchem.7b00533 Unchecked 4
27267004 10.1016/j.ejmech.2016.05.042 Unchecked 2
28475330 10.1021/acs.jmedchem.7b00533 Hs 683 1
28475330 10.1021/acs.jmedchem.7b00533 T98G 1
28475330 10.1021/acs.jmedchem.7b00533 NAD-dependent protein deacetylase sirtuin-1 1
28475330 10.1021/acs.jmedchem.7b00533 NAD-dependent protein deacetylase sirtuin-2 1
28475330 10.1021/acs.jmedchem.7b00533 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
27267004 10.1016/j.ejmech.2016.05.042 Aorta 1

Data from ChEMBL 36 via Core Engine