Compound Detail
CHEMBL607804
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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)C=C(O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL607804 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DQQXMMMVCOISJN-BFDLOSFQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
518.7
MW (Da)
7.41
ALogP
5
HBA
1
HBD
72.2
PSA (Ų)
0.41
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.34
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 4.6 | nM | 8.34 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19674909 |
| HepG2 | IC50 | = | 6.5 | nM | 8.19 | Cytotoxicity against human HepG2 cells after 72 hrs by MTT assay | 19674909 |
| Jurkat | IC50 | = | 7.0 | nM | 8.15 | Cytotoxicity against human Jurkat cells after 72 hrs by XTT assay | 19674909 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19674909 | 10.1016/j.bmc.2009.07.050 | HepG2 | 2 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | Jurkat | 2 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | HeLa | 2 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | MCF7 | 1 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | A-375 | 1 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | HT-29 | 1 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | MIA PaCa-2 | 1 |
| 19674909 | 10.1016/j.bmc.2009.07.050 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine