Compound Detail
CHEMBL449696
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CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NC1CC(C)(C)NC(C)(C)C1
Basic Information
| ChEMBL ID | CHEMBL449696 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEUAKNQPRZZHJT-ORIKXAIESA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
5.44
ALogP
3
HBA
3
HBD
66.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.46 | 30.0 | 2 |
| Adenosinetriphosphatase CHEMBL2770 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| V-type proton ATPase 116 kDa subunit a 1 CHEMBL2683 | IC50 | 7.1 | 6.595 | 80.0 | 2 |
| V-type proton ATPase subunit B, kidney isoform CHEMBL3217 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | In vitro inhibition of bone resorption by isolated Human osteoclastoma cells (EL... | 9572882 |
| Unchecked | IC50 | = | 40.0 | nM | 7.4 | In vitro inhibition of bone resorption by isolated Human osteoclastoma cells by ... | 9572882 |
| Adenosinetriphosphatase | IC50 | = | 49.0 | nM | 7.31 | Compound was tested for inhibition of osteoclast vacuolar ATPase derived from ch... | 10743958 |
| V-type proton ATPase 116 kDa subunit a 1 | IC50 | = | 80.0 | nM | 7.1 | Compound was tested for inhibition of V-ATPase from Chicken osteoclasts (cOc) | 9572882 |
| V-type proton ATPase subunit B, kidney isoform | IC50 | = | 440.0 | nM | 6.36 | Compound was tested for inhibition of V-ATPase from human kidney cortex(hK) | 9572882 |
| V-type proton ATPase 116 kDa subunit a 1 | IC50 | = | 820.0 | nM | 6.09 | Compound was tested for inhibition of V-ATPase from Chicken adrenal glands(cAG) | 9572882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9572882 | 10.1021/jm9800144 | V-type proton ATPase 116 kDa subunit a 1 | 2 |
| 9572882 | 10.1021/jm9800144 | Unchecked | 2 |
| 10743958 | 10.1016/s0960-894x(00)00025-1 | Adenosinetriphosphatase | 1 |
| 9572882 | 10.1021/jm9800144 | V-type proton ATPase subunit B, kidney isoform | 1 |
Data from ChEMBL 36 via Core Engine