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Compound Detail

CHEMBL3417313

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CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3417313
Phase Preclinical
Structure Type MOL
InChI Key KZCZQJNPWZPAEJ-ZRCCSVPJSA-N
13
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

478.7
MW (Da)
7.18
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.43
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 C31H42O4
MW 478.67
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 2.96

Activity Summary

IC50 18 meas. best 6.62
Kd 1 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 6.66 6.66 220.0 1
SGC-7901
CHEMBL614909
 IC50 6.62 6.62 240.0 1
HepG2
CHEMBL395
 IC50 6.31 5.565 490.0 2
MDA-MB-231
CHEMBL400
 IC50 6.16 6.16 700.0 1
Unchecked
CHEMBL612545
 IC50 6.09 6.09 820.0 1
HeLa
CHEMBL399
 IC50 6.08 6.08 830.0 1
Bel-7402
CHEMBL614279
 IC50 6.04 6.04 920.0 1
MCF7
CHEMBL387
 IC50 6.0 6.0 1000.0 1
KB
CHEMBL398
 IC50 6.0 6.0 1000.0 1
A549
CHEMBL392
 IC50 5.84 5.805 1440.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.81 5.448 1560.0 5
MGC-803
CHEMBL3706566
 IC50 4.92 4.92 12000.0 1
Telomerase reverse transcriptase
CHEMBL2916
 IC50 4.73 4.73 18550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 220.0 nM 6.66 Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 59... 31132532
SGC-7901 IC50 = 240.0 nM 6.62 Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay 28587825
HepG2 IC50 = 490.0 nM 6.31 Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay 28587825
MDA-MB-231 IC50 = 700.0 nM 6.16 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34170694
Unchecked IC50 = 820.0 nM 6.09 Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... 32822186
HeLa IC50 = 830.0 nM 6.08 Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay 28587825
Bel-7402 IC50 = 920.0 nM 6.04 Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay 28587825
KB IC50 = 1000.0 nM 6.0 Antiproliferative activity against human KB cells assessed as inhibition of cell... 34170694
MCF7 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34170694
A549 IC50 = 1440.0 nM 5.84 Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay 28587825
NON-PROTEIN TARGET IC50 = 1560.0 nM 5.81 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 27647369
A549 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34170694
NON-PROTEIN TARGET IC50 = 1760.0 nM 5.75 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27647369
NON-PROTEIN TARGET IC50 = 1970.0 nM 5.71 Antiproliferative activity against human A549 cells assessed as reduction in cel... 27647369
NON-PROTEIN TARGET IC50 = 9280.0 nM 5.03 Anticancer activity against human SMMC7721 cells assessed as cell survival after... 25812966
NON-PROTEIN TARGET IC50 = 11500.0 nM 4.94 Anticancer activity against human SGC7901 cells assessed as cell survival after ... 25812966
MGC-803 IC50 = 12000.0 nM 4.92 Anticancer activity against human MGC803 cells assessed as cell survival after 4... 25812966
HepG2 IC50 = 15190.0 nM 4.82 Anticancer activity against human HepG2 cells assessed as cell survival after 48... 25812966
Telomerase reverse transcriptase IC50 = 18550.0 nM 4.73 Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-... 25812966

Literature References

PubMed DOI Target Context # Activities
27647369 10.1016/j.bmc.2016.08.070 NON-PROTEIN TARGET 3
32822186 10.1021/acs.jnatprod.0c00067 Unchecked 3
25812966 10.1016/j.ejmech.2015.03.039 NON-PROTEIN TARGET 2
28587825 10.1016/j.bmcl.2017.05.083 HeLa 1
34170694 10.1021/acs.jnatprod.1c00262 MCF7 1
34170694 10.1021/acs.jnatprod.1c00262 KB 1
34170694 10.1021/acs.jnatprod.1c00262 MDA-MB-231 1
34170694 10.1021/acs.jnatprod.1c00262 A549 1
34170694 10.1021/acs.jnatprod.1c00262 Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 1
31132532 10.1016/j.ejmech.2019.05.009 HepG2 1
31132532 10.1016/j.ejmech.2019.05.009 Nuclear receptor subfamily 4immunitygroup A member 1 1
28587825 10.1016/j.bmcl.2017.05.083 HepG2 1
25812966 10.1016/j.ejmech.2015.03.039 HepG2 1
28587825 10.1016/j.bmcl.2017.05.083 SGC-7901 1
28587825 10.1016/j.bmcl.2017.05.083 Bel-7402 1
28587825 10.1016/j.bmcl.2017.05.083 A549 1
27647369 10.1016/j.bmc.2016.08.070 Unchecked 1
25812966 10.1016/j.ejmech.2015.03.039 No relevant target 1
25812966 10.1016/j.ejmech.2015.03.039 Telomerase reverse transcriptase 1
25812966 10.1016/j.ejmech.2015.03.039 MGC-803 1

Data from ChEMBL 36 via Core Engine