Compound Detail
CHEMBL2147682
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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)n5ccnc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Basic Information
| ChEMBL ID | CHEMBL2147682 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RKPNNJPSLDDPFP-XDQQEHFWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
548.8
MW (Da)
8.11
ALogP
5
HBA
0
HBD
61.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ASPC1 CHEMBL612588 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.3 | 4.3 | 50640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ASPC1 | IC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay | 22959527 |
| Plasmodium falciparum | IC50 | = | 50640.0 | nM | 4.3 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 29326018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22959527 | 10.1016/j.bmc.2012.08.010 | ASPC1 | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Plasmodium falciparum | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Vero | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | HepG2 | 1 |
| 29326018 | 10.1016/j.bmcl.2017.12.060 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine