Compound Detail
CHEMBL57553
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Basic Information
| ChEMBL ID | CHEMBL57553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQTRXPRIWRFHRY-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
263.3
MW (Da)
2.86
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Bcr/Abl fusion protein CHEMBL2096618 | IC50 | 6.15 | 6.15 | 708.0 | 1 |
| cAMP-dependent protein kinase (PKA) CHEMBL2094138 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.66 | 4.66 | 21690.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase ABL1 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of v-Abl tyrosine kinase. | - |
| Bcr/Abl fusion protein | IC50 | = | 707.95 | nM | 6.15 | Inhibition of BCR-ABL kinase (unknown origin) | 23473682 |
| cAMP-dependent protein kinase (PKA) | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of protein kinase A. | - |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 14000.0 | nM | 4.85 | Inhibition of c-Src-tyrosine kinase. | - |
| K562 | IC50 | = | 21690.0 | nM | 4.66 | Cytotoxic effect in K562 cells | 12951113 |
| Epidermal growth factor receptor | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of the epidermal growth factor receptor. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12951113 | 10.1016/s0960-894x(03)00553-5 | Tyrosine-protein kinase ABL | 1 |
| 12951113 | 10.1016/s0960-894x(03)00553-5 | K562 | 1 |
| - | 10.1016/S0960-894X(96)00601-4 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.1016/S0960-894X(96)00601-4 | Epidermal growth factor receptor | 1 |
| - | 10.1016/S0960-894X(96)00601-4 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| - | 10.1016/S0960-894X(96)00601-4 | Platelet-derived growth factor receptor | 1 |
| - | 10.1016/S0960-894X(96)00601-4 | cAMP-dependent protein kinase (PKA) | 1 |
| - | 10.1016/S0960-894X(96)00601-4 | Protein kinase C alpha type | 1 |
| - | 10.1016/S0960-894X(96)00601-4 | Protein kinase C delta type | 1 |
| 23473682 | 10.1016/j.bmcl.2013.01.113 | Bcr/Abl fusion protein | 1 |
Data from ChEMBL 36 via Core Engine