Compound Detail
CHEMBL4465363
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Basic Information
| ChEMBL ID | CHEMBL4465363 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADYOKYBYYYORLP-DEOSSOPVSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
2.39
ALogP
5
HBA
2
HBD
65.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.03
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Collagenase 3 CHEMBL280 | IC50 | 6.03 | 6.03 | 939.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Collagenase 3 | IC50 | = | 939.0 | nM | 6.03 | Inhibition of human MMP13 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(... | 30954331 |
| Unchecked | Ki | = | 1400.0 | nM | 5.85 | Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... | 30954331 |
| 72 kDa type IV collagenase | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Neutrophil collagenase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3... | 30954331 |
| Unchecked | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of Escherichia coli LpxC C63A mutant using UDP-3-O-[(R)-3-hydroxymyri... | 30954331 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30954331 | 10.1016/j.bmc.2019.03.056 | Escherichia coli | 4 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Unchecked | 2 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella pneumoniae | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella oxytoca | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Enterobacter cloacae | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Klebsiella aerogenes | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Proteus mirabilis | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Proteus vulgaris | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Citrobacter freundii | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Pseudomonas aeruginosa | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | 72 kDa type IV collagenase | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Neutrophil collagenase | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Matrix metalloproteinase-9 | 1 |
| 30954331 | 10.1016/j.bmc.2019.03.056 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine