Compound Detail
CHEMBL505945
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(OC(C)=O)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL505945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWMCVDXWBDVICE-JOQCCHAVSA-N |
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
510.7
MW (Da)
6.96
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.33
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 5.3 | 5.05 | 5000.0 | 2 |
| HT-29 CHEMBL384 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.96 | 4.96 | 11000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human K562 cells after 72 hrs by MTT assay | 15270560 |
| HT-29 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay | 15270560 |
| PC-3 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 15270560 |
| A549 | IC50 | = | 11000.0 | nM | 4.96 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 15270560 |
| K562 | IC50 | = | 16000.0 | nM | 4.8 | Cytotoxicity against paclitaxel-resistant human K562 cells after 72 hrs by MTT a... | 15270560 |
| MCF7 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay | 15270560 |
| DU-145 | IC50 | = | 18000.0 | nM | 4.75 | Cytotoxicity against human DU145 cells after 72 hrs by MTT assay | 15270560 |
| CCRF-CEM | IC50 | = | 20000.0 | nM | 4.7 | Cytotoxicity against human CEM cells after 72 hrs by MTT assay | 15270560 |
| SK-MEL-2 | IC50 | = | 24000.0 | nM | 4.62 | Cytotoxicity against human SK-MEL-2 cells after 72 hrs by MTT assay | 15270560 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15270560 | 10.1021/np049938m | K562 | 2 |
| 15270560 | 10.1021/np049938m | PC-3 | 1 |
| 15270560 | 10.1021/np049938m | HT-29 | 1 |
| 15270560 | 10.1021/np049938m | CCRF-CEM | 1 |
| 15270560 | 10.1021/np049938m | A549 | 1 |
| 15270560 | 10.1021/np049938m | DU-145 | 1 |
| 15270560 | 10.1021/np049938m | MCF7 | 1 |
| 15270560 | 10.1021/np049938m | SK-MEL-2 | 1 |
Data from ChEMBL 36 via Core Engine