Compound Detail
CHEMBL2147688
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C[C@H]1[C@H](C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Basic Information
| ChEMBL ID | CHEMBL2147688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZFWGOKVPOBTIR-VLHJQKRRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
504.8
MW (Da)
7.75
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.37
QED
2
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.04 | 5.04 | 9070.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 9070.0 | nM | 5.04 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 29326018 |
| ASPC1 | IC50 | = | 15200.0 | nM | 4.82 | Cytotoxicity against human AsPC1 cells after 72 hrs by MTT assay | 22959527 |
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