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Compound Detail

CHEMBL3233742

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COc1cc2ccccc2c(Cc2c(-c3ccc(C)cc3)[nH][nH]c2=O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233742
Phase Preclinical
Structure Type MOL
InChI Key KAEMGFMCDSXJIH-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
4.14
ALogP
3
HBA
3
HBD
78.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N2O3
MW 360.41
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness 0.12

Activity Summary

IC50 14 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.96 4.6629 11000.0 7
Ramos
CHEMBL614629
 IC50 4.82 4.82 15000.0 1
Daudi
CHEMBL614281
 IC50 4.68 4.68 21000.0 1
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 4.58 4.58 26000.0 1
MCF7
CHEMBL387
 IC50 4.5 4.5 32000.0 1
ADMET
CHEMBL612558
 IC50 4.39 4.315 41000.0 2
NCI-H460
CHEMBL396
 IC50 4.21 4.21 61000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 11000.0 nM 4.96 Antiproliferative activity against human Oku cells assessed as growth inhibition... 24697269
NON-PROTEIN TARGET IC50 = 13000.0 nM 4.89 Antiproliferative activity against human OVCAR3 cells assessed as growth inhibit... 24697269
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Antiproliferative activity against human Mutu cells assessed as growth inhibitio... 24697269
Ramos IC50 = 15000.0 nM 4.82 Antiproliferative activity against human Ramos cells assessed as growth inhibiti... 24697269
NON-PROTEIN TARGET IC50 = 15000.0 nM 4.82 Antiproliferative activity against human NAMALWA cells assessed as growth inhibi... 24697269
Daudi IC50 = 21000.0 nM 4.68 Antiproliferative activity against human Daudi cells assessed as growth inhibiti... 24697269
NAD-dependent protein deacetylase sirtuin-1 IC50 = 26000.0 nM 4.58 Inhibition of C-terminal His-6-tagged recombinant human SIRT1 expressed in Esche... 24697269
NON-PROTEIN TARGET IC50 = 29000.0 nM 4.54 Antiproliferative activity against human Dakiki cells assessed as growth inhibit... 24697269
NON-PROTEIN TARGET IC50 = 32000.0 nM 4.5 Antiproliferative activity against human OCI-Ly8-LAM53 cells assessed as growth ... 24697269
MCF7 IC50 = 32000.0 nM 4.5 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 24697269
ADMET IC50 = 41000.0 nM 4.39 Cytotoxicity against EBV immortalized human B1 cells assessed as cell viability ... 24697269
ADMET IC50 = 58000.0 nM 4.24 Cytotoxicity against EBV immortalized human B2 cells assessed as cell viability ... 24697269
NCI-H460 IC50 = 61000.0 nM 4.21 Antiproliferative activity against human NCI-H460 cells assessed as growth inhib... 24697269
NON-PROTEIN TARGET IC50 = 77000.0 nM 4.11 Antiproliferative activity against human SU-DHL4 cells assessed as growth inhibi... 24697269

Literature References

PubMed DOI Target Context # Activities
24697269 10.1021/jm4018064 NON-PROTEIN TARGET 7
24697269 10.1021/jm4018064 NAD-dependent protein deacetylase sirtuin-1 2
24697269 10.1021/jm4018064 NAD-dependent protein deacetylase sirtuin-2 2
24697269 10.1021/jm4018064 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 2
24697269 10.1021/jm4018064 Unchecked 2
24697269 10.1021/jm4018064 ADMET 2
24697269 10.1021/jm4018064 Daudi 1
24697269 10.1021/jm4018064 Ramos 1
24697269 10.1021/jm4018064 HCT-116 1
24697269 10.1021/jm4018064 MCF7 1
24697269 10.1021/jm4018064 NCI-H460 1

Data from ChEMBL 36 via Core Engine