Compound Detail
CHEMBL2178280
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CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(-n4cc(-c5cnc6[nH]ncc6c5)nn4)c3)cc2C(F)(F)F)CC1
Basic Information
| ChEMBL ID | CHEMBL2178280 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VASBUQQNBORQFF-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
601.6
MW (Da)
5.10
ALogP
8
HBA
2
HBD
107.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.39 | 7.27 | 4.0 | 3 |
| K562 CHEMBL385 | IC50 | 8.24 | 7.835 | 5.7 | 2 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.18 | 6.18 | 659.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 4.05 | nM | 8.39 | Antiproliferative activity against human KU812 cells expressing wild type Bcr-Ab... | 23088644 |
| K562 | IC50 | = | 5.69 | nM | 8.24 | Antiproliferative activity against human K562 cells expressing wild type Bcr-Abl... | 23088644 |
| Bcr/Abl fusion protein | IC50 | = | 15.0 | nM | 7.82 | Inhibition of wild type Bcr-Abl using Tyr2 peptide as substrate after 2 hrs by F... | 23088644 |
| NON-PROTEIN TARGET | IC50 | = | 32.9 | nM | 7.48 | Antiproliferative activity against mouse BA/F3 cells expressing wild type Bcr-Ab... | 23088644 |
| K562 | IC50 | = | 37.5 | nM | 7.43 | Antiproliferative activity against imatinib-resistant human K562 cells expressin... | 23088644 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 659.0 | nM | 6.18 | Inhibition of Bcr-Abl T315I mutant using Tyr2 peptide as substrate after 2 hrs b... | 23088644 |
| NON-PROTEIN TARGET | IC50 | = | 1156.0 | nM | 5.94 | 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