Compound Detail
CHEMBL1915170
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COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)NC12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL1915170 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZWMPUXEJIICDD-IXQOCIMPSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
407.5
MW (Da)
3.75
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| Nitric oxide synthase, inducible CHEMBL3464 | IC50 | 4.87 | 4.87 | 13400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.43 | 4.43 | 36900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10200.0 | nM | 4.99 | Inhibition of TNF-alpha-induced NFkappaB activation in human HEK293 cells after ... | 21978950 |
| Nitric oxide synthase, inducible | IC50 | = | 13400.0 | nM | 4.87 | Inhibition of iNOS-mediated nitric oxide production in LPS-stimulated mouse RAW ... | 21978950 |
| MCF7 | IC50 | = | 36900.0 | nM | 4.43 | Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay | 21978950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21978950 | 10.1016/j.bmc.2011.09.020 | Nitric oxide synthase, inducible | 3 |
| 21978950 | 10.1016/j.bmc.2011.09.020 | Unchecked | 3 |
| 21978950 | 10.1016/j.bmc.2011.09.020 | MCF7 | 2 |
| 21978950 | 10.1016/j.bmc.2011.09.020 | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 21978950 | 10.1016/j.bmc.2011.09.020 | Aromatase | 1 |
Data from ChEMBL 36 via Core Engine