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Compound Detail

CHEMBL3892041

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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OC(C)C)CC[C@]3(C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3892041
Phase Preclinical
Structure Type MOL
InChI Key RPGDRWMPFKEMPI-JSJVQHDDSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

492.7
MW (Da)
7.56
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.40
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H44O4
MW 492.70
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 2.86

Activity Summary

IC50 8 meas. best 6.5
Kd 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.5 6.5 320.0 1
Bel-7402
CHEMBL614279
 IC50 6.37 6.37 430.0 1
SGC-7901
CHEMBL614909
 IC50 6.33 6.33 470.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 6.28 6.28 520.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.88 5.78 1320.0 3
HeLa
CHEMBL399
 IC50 5.76 5.76 1750.0 1
A549
CHEMBL392
 IC50 5.47 5.47 3410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 320.0 nM 6.5 Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay 28587825
Bel-7402 IC50 = 430.0 nM 6.37 Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay 28587825
SGC-7901 IC50 = 470.0 nM 6.33 Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay 28587825
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 520.0 nM 6.28 Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 59... 31132532
NON-PROTEIN TARGET IC50 = 1320.0 nM 5.88 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27647369
NON-PROTEIN TARGET IC50 = 1360.0 nM 5.87 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 27647369
HeLa IC50 = 1750.0 nM 5.76 Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay 28587825
NON-PROTEIN TARGET IC50 = 2580.0 nM 5.59 Antiproliferative activity against human A549 cells assessed as reduction in cel... 27647369
A549 IC50 = 3410.0 nM 5.47 Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay 28587825

Literature References

PubMed DOI Target Context # Activities
27647369 10.1016/j.bmc.2016.08.070 NON-PROTEIN TARGET 3
27647369 10.1016/j.bmc.2016.08.070 Unchecked 1
28587825 10.1016/j.bmcl.2017.05.083 A549 1
28587825 10.1016/j.bmcl.2017.05.083 Bel-7402 1
28587825 10.1016/j.bmcl.2017.05.083 SGC-7901 1
28587825 10.1016/j.bmcl.2017.05.083 HeLa 1
28587825 10.1016/j.bmcl.2017.05.083 HepG2 1
31132532 10.1016/j.ejmech.2019.05.009 Nuclear receptor subfamily 4immunitygroup A member 1 1
31132532 10.1016/j.ejmech.2019.05.009 HepG2 1

Data from ChEMBL 36 via Core Engine