Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1765959

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=C(c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1CC(CCCCCC)=C2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1765959
Phase Preclinical
Structure Type MOL
InChI Key ZFXMYHPLTQTTFW-REUBFRLUSA-N
2
Targets
10
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

386.6
MW (Da)
7.29
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34O
MW 386.58
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.01

Activity Summary

EC50 6 meas. best 7.5
Ki 3 meas. best 6.43
Kd 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Steroidogenic factor 1
CHEMBL4666
 EC50 7.5 7.5 31.6 1
Nuclear receptor subfamily 5 group A member 2
CHEMBL3544
 EC50 6.6 6.112 251.2 5
Nuclear receptor subfamily 5 group A member 2
CHEMBL3544
 Ki 6.43 6.415 374.0 2
Steroidogenic factor 1
CHEMBL4666
 Kd 5.92 5.92 1200.0 1
Steroidogenic factor 1
CHEMBL4666
 Ki 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Steroidogenic factor 1 EC50 = 31.62 nM 7.5 Agonist activity at human SF-1 assessed as DAX1 1-23 peptide recruitment by TR-F... 21391689
Nuclear receptor subfamily 5 group A member 2 EC50 = 251.19 nM 6.6 Agonist activity at human LRH-1 receptor assessed as TIF2 737-757 peptide recrui... 21391689
Nuclear receptor subfamily 5 group A member 2 Ki = 374.0 nM 6.43 Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Es... 32184971
Nuclear receptor subfamily 5 group A member 2 Ki = 400.0 nM 6.4 Binding affinity to human LRH-1 34839661
Nuclear receptor subfamily 5 group A member 2 EC50 = 600.0 nM 6.22 Agonist activity at recombinant human LRH1 ligand binding domain (300 to 537 res... 31419141
Nuclear receptor subfamily 5 group A member 2 EC50 = 1100.0 nM 5.96 Agonist activity at recombinant full length human LRH1 expressed in HeLa cells a... 30344916
Nuclear receptor subfamily 5 group A member 2 EC50 = 1100.0 nM 5.96 Agonist activity at human full length LRH1 transfected in human HeLa cells 34839661
Steroidogenic factor 1 Kd = 1200.0 nM 5.92 Binding affinity to human SF1 LBD (218 to 461 residues) expressed in Escherichia... 32184971
Nuclear receptor subfamily 5 group A member 2 EC50 = 1500.0 nM 5.82 Agonist activity at human full length LRH1 transfected in human HeLa cells incub... 31419141
Steroidogenic factor 1 Ki = 3300.0 nM 5.48 Displacement of 6N-FAM from SF1 LBD (218 to 461 residues) (unknown origin) expre... 32184971

Literature References

PubMed DOI Target Context # Activities
21391689 10.1021/jm1014296 Steroidogenic factor 1 9
21391689 10.1021/jm1014296 Nuclear receptor subfamily 5 group A member 2 7
31419141 10.1021/acs.jmedchem.9b00753 Nuclear receptor subfamily 5 group A member 2 4
34839661 10.1021/acs.jmedchem.1c01663 Nuclear receptor subfamily 5 group A member 2 3
21391689 10.1021/jm1014296 No relevant target 2
30344916 10.1021/acsmedchemlett.8b00361 Nuclear receptor subfamily 5 group A member 2 2
32184971 10.1021/acsmedchemlett.9b00442 Steroidogenic factor 1 2
31419141 10.1021/acs.jmedchem.9b00753 Steroidogenic factor 1 1
32184971 10.1021/acsmedchemlett.9b00442 Nuclear receptor subfamily 5 group A member 2 1

Data from ChEMBL 36 via Core Engine