Compound Detail
CHEMBL3354990
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CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3354990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLOIQEXOEVJBFB-GRGOHXHGSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
386.6
MW (Da)
5.72
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.57
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.54 | 5.015 | 2900.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.17 | 4.975 | 6700.0 | 2 |
| Colon 26 CHEMBL614466 | IC50 | 5.05 | 5.05 | 8960.0 | 1 |
| Vero CHEMBL391 | IC50 | 4.91 | 4.91 | 12430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human HL60 cells after 48 hrs by WST-8 assay | 25495518 |
| Plasmodium falciparum | IC50 | = | 6700.0 | nM | 5.17 | Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum 3D7 ... | 28400231 |
| Colon 26 | IC50 | = | 8960.0 | nM | 5.05 | Cytotoxicity against mouse Colon 26 cells after 48 hrs by WST-8 assay | 25495518 |
| Vero | IC50 | = | 12430.0 | nM | 4.91 | Cytotoxicity against african green monkey Vero cells after 48 hrs by WST-8 assay | 25495518 |
| Plasmodium falciparum | IC50 | = | 16600.0 | nM | 4.78 | Antiplasmodial activity against drug-sensitive Plasmodium falciparum 3D7 ring st... | 29969262 |
| NON-PROTEIN TARGET | IC50 | = | 32140.0 | nM | 4.49 | Cytotoxicity against Sf9 cells after 48 hrs by WST-8 assay | 25495518 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25495518 | 10.1021/np5006746 | Spodoptera litura | 9 |
| 25495518 | 10.1021/np5006746 | HL-60 | 2 |
| 25495518 | 10.1021/np5006746 | NON-PROTEIN TARGET | 2 |
| 25495518 | 10.1021/np5006746 | Culex pipiens | 2 |
| 29969262 | 10.1021/acs.jnatprod.8b00154 | Plasmodium falciparum | 2 |
| 25495518 | 10.1021/np5006746 | Vero | 1 |
| 25495518 | 10.1021/np5006746 | Colon 26 | 1 |
| 25495518 | 10.1021/np5006746 | Musca domestica | 1 |
| 28400231 | 10.1016/j.bmcl.2017.03.065 | Plasmodium falciparum | 1 |
| 29969262 | 10.1021/acs.jnatprod.8b00154 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine