Compound Detail
CHEMBL1836976
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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1836976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HFRQHSFQIRQETC-XWEVEMRCSA-N |
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
512.8
MW (Da)
5.40
ALogP
4
HBA
3
HBD
92.4
PSA (Ų)
0.47
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21888390 | 10.1021/jm200285z | Unchecked | 10 |
| 21888390 | 10.1021/jm200285z | Peroxisome proliferator-activated receptor gamma | 1 |
| 21888390 | 10.1021/jm200285z | B16-F10 | 1 |
| 21888390 | 10.1021/jm200285z | MCF7 | 1 |
| 21888390 | 10.1021/jm200285z | PC-3 | 1 |
| 21888390 | 10.1021/jm200285z | Hs 683 | 1 |
| 21888390 | 10.1021/jm200285z | T98G | 1 |
| 21888390 | 10.1021/jm200285z | SK-MEL-28 | 1 |
| 21888390 | 10.1021/jm200285z | A549 | 1 |
| 21888390 | 10.1021/jm200285z | No relevant target | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Acetylcholinesterase | 1 |
| 24853320 | 10.1016/j.bmc.2014.04.046 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine