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Compound Detail

CHEMBL497207

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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497207
Phase Preclinical
Structure Type MOL
InChI Key OYXZMSRRJOYLLO-RVOWOUOISA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

402.7
MW (Da)
6.36
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H46O2
MW 402.66
Aromatic Rings 0
Heavy Atoms 29
NP-Likeness 2.72

Activity Summary

IC50 5 meas. best 4.82
Ki 2 meas. best 8.0
EC50 1 meas. best 6.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear receptor ROR-gamma
CHEMBL1741186
 Ki 8.0 8.0 10.0 1
Nuclear receptor ROR-alpha
CHEMBL5868
 Ki 7.92 7.92 12.0 1
G-protein coupled receptor 183
CHEMBL3259470
 EC50 6.98 6.98 104.9 1
ADMET
CHEMBL612558
 IC50 4.82 4.82 15000.0 1
HT-29
CHEMBL384
 IC50 4.81 4.81 15500.0 3
C6
CHEMBL614657
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear receptor ROR-gamma Ki = 10.0 nM 8.0 Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR gamma ligand bindi... -
Nuclear receptor ROR-alpha Ki = 12.0 nM 7.92 Displacement of 25-[3H]hydroxycholesterol from GST-tagged ROR alpha ligand bindi... -
G-protein coupled receptor 183 EC50 = 104.88 nM 6.98 GPCR PRESTO-Tango dose-response in agonist mode with target: GPR183 -
ADMET IC50 = 15000.0 nM 4.82 Growth inhibition of mouse 158N cells after 24 hrs by trypan blue-based cell cou... 24211631
HT-29 IC50 = 15500.0 nM 4.81 Cytotoxicity against human HT-29 cells after 48 hrs by Alamar Blue assay 19473028
HT-29 IC50 = 15500.0 nM 4.81 Cytotoxicity against human HT-29 cells after 48 hrs by Alamar blue assay 20931970
HT-29 IC50 = 15500.0 nM 4.81 Cytotoxicity against human HT-29 cells assessed as cell viability after 48 hrs b... 21797280
C6 IC50 = 40000.0 nM 4.4 Growth inhibition of rat C6 cells after 24 hrs by trypan blue-based cell countin... 24211631

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 Fibroblast 9
- 10.6019/CHEMBL5058564 HEK-293T 5
24211631 10.1016/j.ejmech.2013.09.028 ADMET 4
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5058564 U2OS 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
24211631 10.1016/j.ejmech.2013.09.028 C6 2
24211631 10.1016/j.ejmech.2013.09.028 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine