Compound Detail
CHEMBL2178272
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Cc1cn(-c2cc(NC(=O)c3ccc(C)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc(C(F)(F)F)c2)cn1
Basic Information
| ChEMBL ID | CHEMBL2178272 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPBMKPYHIGDXNE-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
543.5
MW (Da)
5.28
ALogP
8
HBA
2
HBD
119.2
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 9.14 | 7.8833 | 0.7 | 3 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 8.78 | 8.78 | 1.7 | 1 |
| K562 CHEMBL385 | IC50 | 8.47 | 8.03 | 3.4 | 2 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 7.9 | 7.9 | 12.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 0.73 | nM | 9.14 | Antiproliferative activity against human KU812 cells expressing wild type Bcr-Ab... | 23088644 |
| Bcr/Abl fusion protein | IC50 | = | 1.66 | nM | 8.78 | Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by F... | 23088644 |
| K562 | IC50 | = | 3.37 | nM | 8.47 | Antiproliferative activity against human K562 cells expressing wild type Bcr-Abl... | 23088644 |
| NON-PROTEIN TARGET | IC50 | = | 4.72 | nM | 8.33 | Antiproliferative activity against mouse BA/F3 cells expressing wild type Bcr-Ab... | 23088644 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 12.7 | nM | 7.9 | Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs b... | 23088644 |
| K562 | IC50 | = | 25.7 | nM | 7.59 | Antiproliferative activity against imatinib-resistant human K562 cells expressin... | 23088644 |
| NON-PROTEIN TARGET | IC50 | = | 656.0 | nM | 6.18 | Antiproliferative activity against mouse BA/F3 cells expressing Bcr-Abl T315I mu... | 23088644 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23088644 | 10.1021/jm301188x | NON-PROTEIN TARGET | 3 |
| 23088644 | 10.1021/jm301188x | K562 | 2 |
| 23088644 | 10.1021/jm301188x | Tyrosine-protein kinase ABL1 | 1 |
| 23088644 | 10.1021/jm301188x | Bcr/Abl fusion protein | 1 |
Data from ChEMBL 36 via Core Engine