Compound Detail
CHEMBL607802
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C=C(C)[C@@H]1CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL607802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZTTVFKYKSWHGI-KZDAZGORSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
504.8
MW (Da)
7.75
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.39
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Jurkat CHEMBL397 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| HeLa CHEMBL399 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 0.8 | nM | 9.1 | Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay | 19674909 |
| Jurkat | IC50 | = | 1.4 | nM | 8.85 | Cytotoxicity against human Jurkat cells after 72 hrs by XTT assay | 19674909 |
| HeLa | IC50 | = | 2.0 | nM | 8.7 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19674909 |
| Plasmodium falciparum | IC50 | = | 5200.0 | nM | 5.28 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... | 29326018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19674909 | 10.1016/j.bmc.2009.07.050 | HepG2 | 1 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | Jurkat | 1 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | HeLa | 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