Compound Detail
CHEMBL2177644
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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2ccc3[nH]ncc3c2)nn1
Basic Information
| ChEMBL ID | CHEMBL2177644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDXRBIMKCWWDMY-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
574.6
MW (Da)
5.14
ALogP
7
HBA
2
HBD
95.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 7.91 | 7.435 | 12.4 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.91 | 7.0933 | 12.2 | 3 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 7.75 | 7.75 | 17.8 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 12.2 | nM | 7.91 | Antiproliferative activity against human KU812 cells expressing wild type Bcr-Ab... | 23088644 |
| K562 | IC50 | = | 12.4 | nM | 7.91 | Antiproliferative activity against human K562 cells expressing wild type Bcr-Abl... | 23088644 |
| Bcr/Abl fusion protein | IC50 | = | 17.8 | nM | 7.75 | Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by F... | 23088644 |
| NON-PROTEIN TARGET | IC50 | = | 56.2 | nM | 7.25 | Antiproliferative activity against mouse BA/F3 cells expressing wild type Bcr-Ab... | 23088644 |
| K562 | IC50 | = | 109.0 | nM | 6.96 | Antiproliferative activity against imatinib-resistant human K562 cells expressin... | 23088644 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs b... | 23088644 |
| NON-PROTEIN TARGET | IC50 | = | 754.0 | nM | 6.12 | 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