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Compound Detail

CHEMBL4102380

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CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4102380
Phase Preclinical
Structure Type MOL
InChI Key CJYMCBSCMOLHIE-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
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 -1.16

Activity Summary

IC50 6 meas. best 6.62
EC50 4 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.62 5.92 240.0 2
Hs 683
CHEMBL612596
 IC50 5.4 5.4 4000.0 1
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.38 5.38 4200.0 1
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 5.21 5.21 6200.0 1
Aorta
CHEMBL613606
 EC50 5.03 4.965 9400.0 4
T98G
CHEMBL614775
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 240.0 nM 6.62 Inhibition of glucose-induced insulin secretion in Wistar rat pancreatic islets ... 27267004
Hs 683 IC50 = 4000.0 nM 5.4 Antiproliferative activity against human Hs683 cells after 72 hrs by MTT assay 28475330
NAD-dependent protein deacetylase sirtuin-2 IC50 = 4200.0 nM 5.38 Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escher... 28475330
Unchecked IC50 = 6000.0 nM 5.22 Antiproliferative activity against human U373 cells after 72 hrs by MTT assay 28475330
NAD-dependent protein deacetylase sirtuin-1 IC50 = 6200.0 nM 5.21 Inhibition of N-terminal His-tagged recombinant human SIRT-1 expressed in Escher... 28475330
Aorta EC50 = 9400.0 nM 5.03 Myorelaxant activity in aortic rings isolated from Wistar rat assessed as reduct... 27267004
Aorta EC50 = 10500.0 nM 4.98 Myorelaxant activity in aortic rings isolated from Wistar rat assessed as reduct... 27267004
Aorta EC50 = 11600.0 nM 4.94 Myorelaxant activity in aortic rings isolated from Wistar rat assessed as reduct... 27267004
Aorta EC50 = 12200.0 nM 4.91 Myorelaxant activity in aortic rings isolated from Wistar rat assessed as reduct... 27267004
T98G IC50 = 14000.0 nM 4.85 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 24
27267004 10.1016/j.ejmech.2016.05.042 Unchecked 20
28475330 10.1021/acs.jmedchem.7b00533 Hs 683 16
28475330 10.1021/acs.jmedchem.7b00533 NAD-dependent protein deacetylase sirtuin-1 15
28475330 10.1021/acs.jmedchem.7b00533 NAD-dependent protein deacetylase sirtuin-2 11
27267004 10.1016/j.ejmech.2016.05.042 Aorta 5
28475330 10.1021/acs.jmedchem.7b00533 HCT-116 3
28475330 10.1021/acs.jmedchem.7b00533 Histone deacetylase 11 1
28475330 10.1021/acs.jmedchem.7b00533 EKVX 1
28475330 10.1021/acs.jmedchem.7b00533 A549 1
28475330 10.1021/acs.jmedchem.7b00533 MOLT-4 1
28475330 10.1021/acs.jmedchem.7b00533 HL-60(TB) 1
28475330 10.1021/acs.jmedchem.7b00533 CCRF-CEM 1
28475330 10.1021/acs.jmedchem.7b00533 Polyamine deacetylase HDAC10 1
28475330 10.1021/acs.jmedchem.7b00533 Histone deacetylase 6 1
28475330 10.1021/acs.jmedchem.7b00533 Histone deacetylase 8 1
28475330 10.1021/acs.jmedchem.7b00533 Histone deacetylase 3 1
28475330 10.1021/acs.jmedchem.7b00533 Histone deacetylase 2 1
28475330 10.1021/acs.jmedchem.7b00533 Histone deacetylase 1 1
28475330 10.1021/acs.jmedchem.7b00533 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1

Data from ChEMBL 36 via Core Engine