Compound Detail
CHEMBL2030560
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Basic Information
| ChEMBL ID | CHEMBL2030560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPMHHSJZGVOEFS-UHFFFAOYSA-N |
4
Targets
8
Activities
3
Assay Types
2
PK Parameters
16
Publications
0
Known Names
Molecular Properties
237.3
MW (Da)
2.38
ALogP
3
HBA
2
HBD
71.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.64
Ki 3 meas. best 6.92
Kd 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.92 | 6.735 | 120.0 | 2 |
| Calmodulin-domain protein kinase 1 CHEMBL1781862 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | IC50 | 5.0 | 5.0 | 10000.0 | 2 |
| Tyrosine-protein kinase ABL1 CHEMBL1862 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
| Gastrotropin CHEMBL4523235 | Kd | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 3.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 120.0 | nM | 6.92 | Inhibition of N-terminal hexaHis-tagged Toxoplasma gondii CDPK1 expressed in Esc... | 22369268 |
| Calmodulin-domain protein kinase 1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of Toxoplasma gondii CDPK1 | 22795629 |
| Unchecked | Ki | = | 280.0 | nM | 6.55 | Inhibition of Cryptosporidium parvum CDPK1 by nonradioactive Kinaseglo luciferas... | 22369268 |
| Unchecked | IC50 | = | 600.0 | nM | 6.22 | Inhibition of Cryptosporidium parvum CDPK1 | 22795629 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human ABL | 22795629 |
| Tyrosine-protein kinase ABL1 | IC50 | = | 10000.0 | nM | 5.0 | luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... | - |
| Tyrosine-protein kinase ABL1 | Ki | = | 10000.0 | nM | 5.0 | Inhibition of human ABL by radiometric assay | 22369268 |
| Gastrotropin | Kd | = | 13000.0 | nM | 4.89 | Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expre... | 27500412 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 3 |
| 22369268 | 10.1021/jm201725v | Unchecked | 2 |
| 27500412 | 10.1021/acs.jmedchem.6b00869 | Gastrotropin | 2 |
| 22369268 | 10.1021/jm201725v | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 22369268 | 10.1021/jm201725v | Tyrosine-protein kinase ABL1 | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Calmodulin-domain protein kinase 1 | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Unchecked | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Tyrosine-protein kinase ABL1 | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Toxoplasma gondii | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | Cryptosporidium parvum | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | HL-60 | 1 |
| 22795629 | 10.1016/j.bmcl.2012.06.050 | ADMET | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| 23444387 | 10.1124/dmd.113.051177 | Liver microsome | 1 |
| 23444387 | 10.1124/dmd.113.051177 | Liver | 1 |
Data from ChEMBL 36 via Core Engine