Compound Detail
CHEMBL2440433
3,4-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL2440433 |
| Name | 3,4-DICHLOROPHENYLAMINOMETHYLENEBISPHOSPHONIC ACID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADHSWFUIIRWNHD-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
336.0
MW (Da)
2.04
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 14 CHEMBL3510 | IC50 | 5.11 | 5.11 | 7837.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 4.59 | 4.59 | 25500.0 | 1 |
| Glutamine synthetase, chloroplastic CHEMBL2285357 | IC50 | 4.5 | 4.5 | 31900.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 14 | IC50 | = | 7837.0 | nM | 5.11 | Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... | 24650641 |
| Matrix metalloproteinase-14 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-... | 24071448 |
| Neutrophil collagenase | IC50 | = | 25500.0 | nM | 4.59 | Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... | 24071448 |
| Glutamine synthetase, chloroplastic | IC50 | = | 31915.38 | nM | 4.5 | Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutam... | 19697446 |
| Glutamine synthetase, chloroplastic | IC50 | = | 31900.0 | nM | 4.5 | Inhibition of Zea mays cv. Jeff (maize) leaf glutamine synthetase using L-glutam... | 19697446 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19697446 | 10.1002/ps.1830 | Glutamine synthetase, chloroplastic | 3 |
| 18399639 | 10.1021/jf800029t | Pyrroline-5-carboxylate reductase | 2 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | HepG2 | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | NON-PROTEIN TARGET | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | Hydroxyapatite | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | Matrix metalloproteinase-14 | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | Matrix metalloproteinase-9 | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | Neutrophil collagenase | 1 |
| 24071448 | 10.1016/j.bmc.2013.08.054 | 72 kDa type IV collagenase | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 1 | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 2 | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 9 | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 12 | 1 |
| 24650641 | 10.1016/j.bmcl.2014.03.001 | Carbonic anhydrase 14 | 1 |
Data from ChEMBL 36 via Core Engine