Compound Detail
CHEMBL1213973
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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL1213973 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBZXKDAPACZAMH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
532.6
MW (Da)
7.03
ALogP
7
HBA
3
HBD
109.7
PSA (Ų)
0.22
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL3099 | IC50 | 8.07 | 8.07 | 8.6 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.72 | 6.72 | 189.3 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.38 | 6.38 | 413.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 8.6 | nM | 8.07 | Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase... | 20621496 |
| Mitogen-activated protein kinase 14 | IC50 | = | 189.3 | nM | 6.72 | Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expre... | 20621496 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 413.9 | nM | 6.38 | Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kina... | 20621496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20621496 | 10.1016/j.bmc.2010.05.063 | Tyrosine-protein kinase ABL1 | 1 |
| 20621496 | 10.1016/j.bmc.2010.05.063 | Serine/threonine-protein kinase B-raf | 1 |
| 20621496 | 10.1016/j.bmc.2010.05.063 | Mitogen-activated protein kinase 14 | 1 |
Data from ChEMBL 36 via Core Engine