Compound Detail
CHEMBL100100
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CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12
Basic Information
| ChEMBL ID | CHEMBL100100 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRDGYJAMDSHROJ-RPBOFIJWSA-N |
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
558.8
MW (Da)
3.86
ALogP
6
HBA
2
HBD
110.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interstitial collagenase CHEMBL332 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 8.7 | 8.7 | 2.0 | 2 |
| Stromelysin-1 CHEMBL283 | IC50 | 8.15 | 8.15 | 7.0 | 2 |
| Collagenase 3 CHEMBL280 | IC50 | 8.1 | 8.1 | 7.9 | 2 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.7 | 7.7 | 19.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interstitial collagenase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of HFC MMP-1 | 10522712 |
| Neutrophil collagenase | IC50 | = | 2.0 | nM | 8.7 | Inhibition of HNC MMP-8 | 10522712 |
| Neutrophil collagenase | IC50 | = | 1.995 | nM | 8.7 | Inhibition of MMP8 | 17275314 |
| Stromelysin-1 | IC50 | = | 7.0 | nM | 8.15 | Inhibition of Strom-1 MMP-3 | 10522712 |
| Stromelysin-1 | IC50 | = | 7.079 | nM | 8.15 | Inhibition of MMP3 | 17275314 |
| Collagenase 3 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of Coll-3 MMP-13 | 10522712 |
| Collagenase 3 | IC50 | = | 7.943 | nM | 8.1 | Inhibition of MMP13 | 17275314 |
| 72 kDa type IV collagenase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of Gel-A MMP-2 | 10522712 |
| 72 kDa type IV collagenase | IC50 | = | 19.95 | nM | 7.7 | Inhibition of MMP2 | 17275314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10522712 | 10.1016/s0960-894x(99)00494-1 | Interstitial collagenase | 1 |
| 10522712 | 10.1016/s0960-894x(99)00494-1 | 72 kDa type IV collagenase | 1 |
| 10522712 | 10.1016/s0960-894x(99)00494-1 | Stromelysin-1 | 1 |
| 10522712 | 10.1016/s0960-894x(99)00494-1 | Neutrophil collagenase | 1 |
| 10522712 | 10.1016/s0960-894x(99)00494-1 | Collagenase 3 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | 72 kDa type IV collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Stromelysin-1 | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Neutrophil collagenase | 1 |
| 17275314 | 10.1016/j.bmc.2007.01.011 | Collagenase 3 | 1 |
Data from ChEMBL 36 via Core Engine