Compound Detail
CHEMBL387323
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)OC[C@@]12CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)C1=C(C(C)C)c1nc3ccccc3nc12
Basic Information
| ChEMBL ID | CHEMBL387323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JEDADTFHCMUMSD-KQAZBJMKSA-N |
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
626.9
MW (Da)
8.85
ALogP
6
HBA
0
HBD
78.4
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 4.16 | 4.16 | 70000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 70000.0 | nM | 4.16 | Cytotoxicity against human K562 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