Compound Detail
CHEMBL222586
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COC(=O)[C@]12CC[C@@H](C(C)C)[C@@H]1[C@H]1CC[C@@H]3[C@@]4(C)Cc5nccnc5C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL222586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDBQKJGCOYWPMW-BFDLOSFQSA-N |
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
506.8
MW (Da)
7.40
ALogP
4
HBA
0
HBD
52.1
PSA (Ų)
0.39
QED
2
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 4.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 4.04 | 4.035 | 91000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 91000.0 | nM | 4.04 | Cytotoxicity against human Pgp-positive multidrug-resistant K562-tax cells after... | 17371067 |
| ADMET | IC50 | = | 94000.0 | nM | 4.03 | Cytotoxicity against B2-4 cells after 72 hrs by MTT assay | 17371067 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17371067 | 10.1021/np060436d | ADMET | 3 |
| 17371067 | 10.1021/np060436d | CCRF-CEM | 2 |
| 17371067 | 10.1021/np060436d | A549 | 1 |
| 17371067 | 10.1021/np060436d | HT-29 | 1 |
| 17371067 | 10.1021/np060436d | K562 | 1 |
| 17371067 | 10.1021/np060436d | PC-3 | 1 |
Data from ChEMBL 36 via Core Engine