Compound Detail
CHEMBL1287920
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Basic Information
| ChEMBL ID | CHEMBL1287920 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXBCJDYMIUQXNZ-ZDUSSCGKSA-N |
2
Targets
4
Activities
2
Assay Types
9
PK Parameters
14
Publications
0
Known Names
Molecular Properties
352.5
MW (Da)
3.23
ALogP
5
HBA
3
HBD
80.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
EC50 1 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.4 | 8.275 | 4.0 | 2 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | EC50 | 7.58 | 7.58 | 26.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.71 | 4.71 | 19700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 295.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 45.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.0092 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.032 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 72.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 5.4 | hr | Canis lupus familiaris |
| T1/2 | 3.1 | hr | Rattus norvegicus |
| T1/2 | 1.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting | 21074424 |
| Serine/threonine-protein kinase Chk1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of CHK1 (unknown origin) | 29301085 |
| Serine/threonine-protein kinase Chk1 | EC50 | = | 26.0 | nM | 7.58 | Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-in... | 29301085 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 19700.0 | nM | 4.71 | Inhibition of human ERG expressed in CHO cells at -80 mV holding potential by pa... | 29301085 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Serine/threonine-protein kinase Chk1 | 5 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Canis familiaris | 3 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Rattus norvegicus | 3 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Mus musculus | 3 |
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | NCI-H460 | 2 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | SW-620 | 2 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | MDA-MB-231 | 2 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | ADMET | 2 |
| 21074424 | 10.1016/j.bmcl.2010.10.105 | Serine/threonine-protein kinase Chk1 | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | HCT-116 | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Liver | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | No relevant target | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine