Compound Detail
CHEMBL299496
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CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
Basic Information
| ChEMBL ID | CHEMBL299496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCMLRESZJCKCTC-SVQPHZEZSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
615.8
MW (Da)
6.16
ALogP
9
HBA
2
HBD
94.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C (PKC) CHEMBL2094266 | IC50 | 7.79 | 7.79 | 16.3 | 1 |
| Mitogen-activated protein kinase kinase kinase 11 CHEMBL2708 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| Serine/threonine-protein kinase PAK 1 CHEMBL4295682 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C (PKC) | IC50 | = | 16.3 | nM | 7.79 | Inhibition of Protein kinase C of Rat brain | 9191963 |
| Mitogen-activated protein kinase kinase kinase 11 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of flag-tagged MLK3 (unknown origin) expressed in human HeLa cells as... | 28814374 |
| A549 | IC50 | = | 1000.0 | nM | 6.0 | Growth inhibition of human A549 cells | 28814374 |
| Serine/threonine-protein kinase PAK 1 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of PAK1 in v-Ha-RAS-transformed mouse NIH/3T3 cells incubated for 1 h... | 28814374 |
| A549 | IC50 | = | 1000.0 | nM | 6.0 | Growth inhibition of RAS-transformed human A549 cells | 28814374 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191963 | 10.1021/jm970031d | Choline O-acetyltransferase | 4 |
| 28814374 | 10.1016/j.ejmech.2017.07.043 | A549 | 2 |
| 9191963 | 10.1021/jm970031d | High affinity nerve growth factor receptor | 1 |
| 9191963 | 10.1021/jm970031d | Protein kinase C (PKC) | 1 |
| 9191963 | 10.1021/jm970031d | cAMP-dependent protein kinase alpha-catalytic subunit | 1 |
| 9191963 | 10.1021/jm970031d | Myosin light chain kinase, smooth muscle | 1 |
| 28814374 | 10.1016/j.ejmech.2017.07.043 | Serine/threonine-protein kinase PAK 1 | 1 |
| 28814374 | 10.1016/j.ejmech.2017.07.043 | Mitogen-activated protein kinase kinase kinase 11 | 1 |
Data from ChEMBL 36 via Core Engine