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Compound Detail

CHEMBL3233733

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Cc1ccc(-c2[nH][nH]c(=O)c2Cc2c(O)ccc3cc(-c4ccccc4)ccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233733
Phase Preclinical
Structure Type MOL
InChI Key QTHNHFXMMJFBBH-UHFFFAOYSA-N
9
Targets
16
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
5.80
ALogP
2
HBA
3
HBD
68.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H22N2O2
MW 406.49
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.03

Activity Summary

IC50 16 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
CHEMBL4461
 IC50 5.22 5.22 6000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.57 4.3643 27000.0 7
Ramos
CHEMBL614629
 IC50 4.55 4.55 28000.0 1
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.5 4.5 32000.0 1
ADMET
CHEMBL612558
 IC50 4.44 4.385 36000.0 2
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 4.39 4.39 41000.0 1
NCI-H460
CHEMBL396
 IC50 4.26 4.26 55000.0 1
HCT-116
CHEMBL394
 IC50 4.24 4.24 58000.0 1
MCF7
CHEMBL387
 IC50 4.13 4.13 74000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 6000.0 nM 5.22 Inhibition of SIRT3 (unknown origin) by luminescence assay 24697269
NON-PROTEIN TARGET IC50 = 27000.0 nM 4.57 Antiproliferative activity against human SU-DHL4 cells assessed as growth inhibi... 24697269
Ramos IC50 = 28000.0 nM 4.55 Antiproliferative activity against human Ramos cells assessed as growth inhibiti... 24697269
NAD-dependent protein deacetylase sirtuin-2 IC50 = 32000.0 nM 4.5 Inhibition of SIRT2 (unknown origin) by luminescence assay 24697269
NON-PROTEIN TARGET IC50 = 33000.0 nM 4.48 Antiproliferative activity against human Mutu cells assessed as growth inhibitio... 24697269
NON-PROTEIN TARGET IC50 = 34000.0 nM 4.47 Antiproliferative activity against human OCI-Ly8-LAM53 cells assessed as growth ... 24697269
ADMET IC50 = 36000.0 nM 4.44 Cytotoxicity against EBV immortalized human B1 cells assessed as cell viability ... 24697269
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Antiproliferative activity against human NAMALWA cells assessed as growth inhibi... 24697269
NAD-dependent protein deacetylase sirtuin-1 IC50 = 41000.0 nM 4.39 Inhibition of C-terminal His-6-tagged recombinant human SIRT1 expressed in Esche... 24697269
ADMET IC50 = 47000.0 nM 4.33 Cytotoxicity against EBV immortalized human B2 cells assessed as cell viability ... 24697269
NON-PROTEIN TARGET IC50 = 51000.0 nM 4.29 Antiproliferative activity against human Oku cells assessed as growth inhibition... 24697269
NCI-H460 IC50 = 55000.0 nM 4.26 Antiproliferative activity against human NCI-H460 cells assessed as growth inhib... 24697269
HCT-116 IC50 = 58000.0 nM 4.24 Antiproliferative activity against human HCT116 cells assessed as growth inhibit... 24697269
NON-PROTEIN TARGET IC50 = 68000.0 nM 4.17 Antiproliferative activity against human Dakiki cells assessed as growth inhibit... 24697269
NON-PROTEIN TARGET IC50 = 68000.0 nM 4.17 Antiproliferative activity against human OVCAR3 cells assessed as growth inhibit... 24697269
MCF7 IC50 = 74000.0 nM 4.13 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 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