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Compound Detail

CHEMBL282489

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CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL282489
Phase Preclinical
Structure Type MOL
InChI Key MASYAWHPJCQLSW-ZIAGYGMSSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

320.4
MW (Da)
5.17
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.80
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 C22H24O2
MW 320.43
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.65

Activity Summary

IC50 8 meas. best 5.88
EC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 IC50 5.88 5.88 1310.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.4 5.1429 3981.1 7
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.07 5.07 8600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor IC50 = 1310.0 nM 5.88 Antagonist activity at human GTS-tagged FXR after 20 mins by TR-FRET assay 23688559
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Nuclear receptor subfamily 1 group I member 2 EC50 = 8600.0 nM 5.07 Agonist activity at PXR (unknown origin) expressed in human HepG2 cells assessed... 23688559
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
11392537 10.1016/s0960-894x(01)00189-5 Estrogen receptor 2
23688559 10.1016/j.bmc.2013.04.069 Bile acid receptor 2
23688559 10.1016/j.bmc.2013.04.069 Nuclear receptor subfamily 1 group I member 2 2
11392537 10.1016/s0960-894x(01)00189-5 Estrogen receptor beta 1
17417631 10.1038/nchembio873 Unchecked 1
23688559 10.1016/j.bmc.2013.04.069 CV-1 1

Data from ChEMBL 36 via Core Engine