Compound Detail
CHEMBL211281
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c1ccc2c(C[C@@H](COc3cncc(-c4cc5ccncc5s4)c3)Nc3cc4ccncc4s3)c[nH]c2c1
Basic Information
| ChEMBL ID | CHEMBL211281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCJJVTCFFYIWCQ-QHCPKHFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
7.55
ALogP
7
HBA
2
HBD
75.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase CHEMBL4282 | IC50 | 8.27 | 8.27 | 5.4 | 1 |
| F5.12 CHEMBL614948 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAC-alpha serine/threonine-protein kinase | IC50 | = | 5.4 | nM | 8.27 | Inhibition of AKT1 in presence of 5 uM ATP | 16644221 |
| F5.12 | IC50 | = | 390.0 | nM | 6.41 | Cytotoxicity against F5.12-Akt cells by MTT assay in presence of 5 uM ATP | 16644221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16644221 | 10.1016/j.bmcl.2006.04.005 | F5.12 | 1 |
| 16644221 | 10.1016/j.bmcl.2006.04.005 | RAC-alpha serine/threonine-protein kinase | 1 |
Data from ChEMBL 36 via Core Engine