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Compound Detail

CHEMBL3417314

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CNC(=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 CHEMBL3417314
Phase Preclinical
Structure Type MOL
InChI Key ZNFSSQAJGMMWBY-WXPPGMDDSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

463.7
MW (Da)
6.36
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.48
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41NO3
MW 463.66
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.94

Activity Summary

IC50 9 meas. best 7.6
Kd 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.6 7.6 25.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 6.1 6.1 800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.526 1200.0 5
HepG2
CHEMBL395
 IC50 4.97 4.97 10600.0 1
Telomerase reverse transcriptase
CHEMBL2916
 IC50 4.82 4.82 15100.0 1
MGC-803
CHEMBL3706566
 IC50 4.62 4.62 24100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 25.0 nM 7.6 Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... 32822186
Nuclear receptor subfamily 4immunitygroup A member 1 Kd = 800.0 nM 6.1 Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 59... 31132532
NON-PROTEIN TARGET IC50 = 1200.0 nM 5.92 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 27647369
NON-PROTEIN TARGET IC50 = 1420.0 nM 5.85 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 27647369
NON-PROTEIN TARGET IC50 = 1930.0 nM 5.71 Antiproliferative activity against human A549 cells assessed as reduction in cel... 27647369
NON-PROTEIN TARGET IC50 = 7620.0 nM 5.12 Anticancer activity against human SMMC7721 cells assessed as cell survival after... 25812966
NON-PROTEIN TARGET IC50 = 9380.0 nM 5.03 Anticancer activity against human SGC7901 cells assessed as cell survival after ... 25812966
HepG2 IC50 = 10600.0 nM 4.97 Anticancer activity against human HepG2 cells assessed as cell survival after 48... 25812966
Telomerase reverse transcriptase IC50 = 15100.0 nM 4.82 Inhibition of telomerase in human MGC803 cell extracts after 24 hrs by TRAP-PCR-... 25812966
MGC-803 IC50 = 24100.0 nM 4.62 Anticancer activity against human MGC803 cells assessed as cell survival after 4... 25812966

Literature References

PubMed DOI Target Context # Activities
32822186 10.1021/acs.jnatprod.0c00067 Unchecked 29
27647369 10.1016/j.bmc.2016.08.070 NON-PROTEIN TARGET 3
25812966 10.1016/j.ejmech.2015.03.039 NON-PROTEIN TARGET 2
25812966 10.1016/j.ejmech.2015.03.039 HepG2 1
25812966 10.1016/j.ejmech.2015.03.039 MGC-803 1
25812966 10.1016/j.ejmech.2015.03.039 Telomerase reverse transcriptase 1
25812966 10.1016/j.ejmech.2015.03.039 No relevant target 1
27647369 10.1016/j.bmc.2016.08.070 Unchecked 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
32822186 10.1021/acs.jnatprod.0c00067 Proto-oncogene tyrosine-protein kinase LCK 1
32822186 10.1021/acs.jnatprod.0c00067 Tyrosine-protein kinase ZAP-70 1

Data from ChEMBL 36 via Core Engine