Compound Detail
CHEMBL376049
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C=C(C)[C@@H]1CC[C@]2(C(=O)OCOC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL376049 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSPHMJSQVWJUND-FCZZHCJTSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
562.8
MW (Da)
7.21
ALogP
6
HBA
0
HBD
78.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| K562 CHEMBL385 | IC50 | 5.7 | 5.7 | 2000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 4.16 | 4.16 | 69000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1000.0 | nM | 6.0 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 17371067 |
| K562 | IC50 | = | 2000.0 | nM | 5.7 | Cytotoxicity against human K562 cells after 72 hrs by MTT assay | 17371067 |
| CCRF-CEM | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human CEM cells after 72 hrs by MTT assay | 17371067 |
| ADMET | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human Pgp-positive multidrug-resistant K562-tax cells after... | 17371067 |
| PC-3 | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 17371067 |
| SK-MEL-2 | IC50 | = | 69000.0 | nM | 4.16 | Cytotoxicity against human SK-MEL-2 cells after 72 hrs by MTT assay | 17371067 |
| HT-29 | IC50 | = | 77000.0 | nM | 4.11 | Cytotoxicity against human HT29 cells after 72 hrs by MTT assay | 17371067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17371067 | 10.1021/np060436d | CCRF-CEM | 1 |
| 17371067 | 10.1021/np060436d | A549 | 1 |
| 17371067 | 10.1021/np060436d | HT-29 | 1 |
| 17371067 | 10.1021/np060436d | K562 | 1 |
| 17371067 | 10.1021/np060436d | ADMET | 1 |
| 17371067 | 10.1021/np060436d | PC-3 | 1 |
| 17371067 | 10.1021/np060436d | SK-MEL-2 | 1 |
Data from ChEMBL 36 via Core Engine