Compound Detail
CHEMBL5430486
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C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3oc(=O)oc3C)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 | CHEMBL5430486 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | STPARVUADWGJRP-FPTKALECSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
602.8
MW (Da)
7.75
ALogP
7
HBA
0
HBD
95.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CEM-DNR CHEMBL614547 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.89 | 4.6 | 13000.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CEM-DNR | IC50 | = | 490.0 | nM | 6.31 | Cytotoxicity against human CEM-DNR cells assessed as reduction in cell viability... | 36174412 |
| CCRF-CEM | IC50 | = | 3600.0 | nM | 5.44 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 36174412 |
| A549 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human A549 cells assessed as reduction in cell viability in... | 36174412 |
| Unchecked | IC50 | = | 13000.0 | nM | 4.89 | Cytotoxicity against human K562-Tax cells assessed as reduction in cell viabilit... | 36174412 |
| HCT-116 | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 36174412 |
| U2OS | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability in... | 36174412 |
| Unchecked | IC50 | = | 49000.0 | nM | 4.31 | Cytotoxicity against human HCT116-p53-null cells assessed as reduction in cell v... | 36174412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36174412 | 10.1016/j.ejmech.2022.114777 | Unchecked | 2 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | CCRF-CEM | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | CEM-DNR | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | K562 | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | HCT-116 | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | A549 | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | U2OS | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | BJ | 1 |
| 36174412 | 10.1016/j.ejmech.2022.114777 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine