Compound Detail
CHEMBL107800
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Basic Information
| ChEMBL ID | CHEMBL107800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWJQTZKTOVCXOW-ONEGZZNKSA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
10
Publications
0
Known Names
Molecular Properties
192.2
MW (Da)
2.00
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.96
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 19.22 | ng.hr.mL-1 | Mus musculus |
| AUC | 26.91 | ng.hr.mL-1 | Mus musculus |
| AUC | 138.39 | ng.hr.mL-1 | Mus musculus |
| Cmax | 160.0 | nM | Mus musculus |
| Cmax | 880.0 | nM | Mus musculus |
| F | 26.0 | % | Mus musculus |
| F | 29.0 | % | Mus musculus |
| T1/2 | 1.0 | hr | Mus musculus |
| T1/2 | 1.2 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 110.0 | nM | 6.96 | Inhibition of M-CSF/RANKL-induced osteoclast differentiation in C57BL/6 mouse bo... | 31257875 |
| K562 | IC50 | = | 42000.0 | nM | 4.38 | In vitro cell growth inhibitory activity against K562 human chronic myelogenous ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31257875 | 10.1021/acs.jmedchem.9b00270 | Mus musculus | 14 |
| 31257875 | 10.1021/acs.jmedchem.9b00270 | ADMET | 12 |
| 31257875 | 10.1021/acs.jmedchem.9b00270 | Unchecked | 6 |
| 23245566 | 10.1021/np300465f | HT-29 | 3 |
| 17067159 | 10.1021/np060252z | KB | 2 |
| 31257875 | 10.1021/acs.jmedchem.9b00270 | MC3T3-E1 | 2 |
| - | 10.1016/S0960-894X(97)10147-0 | K562 | 1 |
| 17067159 | 10.1021/np060252z | A549 | 1 |
| 31257875 | 10.1021/acs.jmedchem.9b00270 | RAW264.7 | 1 |
| 31257875 | 10.1021/acs.jmedchem.9b00270 | T-24 | 1 |
Data from ChEMBL 36 via Core Engine