Compound Detail
CHEMBL4059912
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Basic Information
| ChEMBL ID | CHEMBL4059912 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMQOZGSVTQQPFU-WBMJQRKESA-N |
1
Targets
2
Activities
2
Assay Types
8
PK Parameters
11
Publications
0
Known Names
Molecular Properties
366.5
MW (Da)
3.61
ALogP
5
HBA
3
HBD
80.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.1
IC50 1 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Serine/threonine-protein kinase Chk1 CHEMBL4630 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 105.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 0.005 | mL.min-1.kg-1 | Homo sapiens |
| CL | 0.01 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 9.4 | hr | Canis lupus familiaris |
| T1/2 | 5.1 | hr | Rattus norvegicus |
| T1/2 | 3.4 | 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 | = | 6.0 | nM | 8.22 | Inhibition of CHK1 (unknown origin) | 29301085 |
| Serine/threonine-protein kinase Chk1 | EC50 | = | 8.0 | nM | 8.1 | Inhibition of CHK1 in human HT29 cells assessed as abrogation of camptothecin-in... | 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 |
| 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 | Liver | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | ADMET | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 29301085 | 10.1021/acs.jmedchem.7b01490 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine