Compound Detail
CHEMBL4868329
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C=C(/C=C/c1cccnc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4868329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NSSVRFIUBOYENS-ZYYVZRDKSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
545.8
MW (Da)
8.18
ALogP
3
HBA
2
HBD
70.4
PSA (Ų)
0.37
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CCRF-CEM CHEMBL382 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.85 | 4.665 | 14200.0 | 2 |
| CEM-DNR CHEMBL614547 | IC50 | 4.76 | 4.76 | 17400.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.58 | 4.58 | 26200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CCRF-CEM | IC50 | = | 11300.0 | nM | 4.95 | Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit... | 34311159 |
| Unchecked | IC50 | = | 14200.0 | nM | 4.85 | Cytotoxicity against paclitaxel resistant human K562-Tax cells assessed as reduc... | 34311159 |
| CEM-DNR | IC50 | = | 17400.0 | nM | 4.76 | Cytotoxicity against daunorubicin resistant human CEM-DNR cells assessed as redu... | 34311159 |
| A549 | IC50 | = | 26200.0 | nM | 4.58 | Cytotoxicity against human A549 cells assessed as reduction in cell viability me... | 34311159 |
| HCT-116 | IC50 | = | 30900.0 | nM | 4.51 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... | 34311159 |
| U2OS | IC50 | = | 30900.0 | nM | 4.51 | Cytotoxicity against human U2OS cells assessed as reduction in cell viability me... | 34311159 |
| Unchecked | IC50 | = | 32800.0 | nM | 4.48 | Cytotoxicity against human HCT116 p53-null cells assessed as reduction in cell v... | 34311159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34311159 | 10.1016/j.ejmech.2021.113706 | Unchecked | 2 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | CCRF-CEM | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | CEM-DNR | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | HCT-116 | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | K562 | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | A549 | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | U2OS | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | BJ | 1 |
| 34311159 | 10.1016/j.ejmech.2021.113706 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine