Compound Detail
CHEMBL4211700
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COc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@]1(C)CCC[C@]2(C)c3cc(S(=O)(=O)O)c(C(C)C)cc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL4211700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJRJNQQXPBDIJN-YTDHJKHMSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
632.8
MW (Da)
6.44
ALogP
5
HBA
3
HBD
121.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.36 | 4.36 | 43400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.34 | 4.34 | 45300.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.32 | 4.32 | 47400.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.32 | 4.32 | 47400.0 | 1 |
| Stromelysin-1 CHEMBL283 | IC50 | 4.28 | 4.28 | 52800.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 4.04 | 4.04 | 90200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 43400.0 | nM | 4.36 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 28756264 |
| MCF7 | IC50 | = | 45300.0 | nM | 4.34 | Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay | 28756264 |
| NCI-H460 | IC50 | = | 47400.0 | nM | 4.32 | Antiproliferative activity against human NCI-H460 cells after 48 hrs by MTT assa... | 28756264 |
| SK-OV-3 | IC50 | = | 47400.0 | nM | 4.32 | Antiproliferative activity against human SKOV3 cells after 48 hrs by MTT assay | 28756264 |
| Stromelysin-1 | IC50 | = | 52800.0 | nM | 4.28 | Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mou... | 28756264 |
| Neutrophil collagenase | IC50 | = | 90200.0 | nM | 4.04 | Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mou... | 28756264 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28756264 | 10.1016/j.ejmech.2017.07.020 | Stromelysin-1 | 1 |
| 28756264 | 10.1016/j.ejmech.2017.07.020 | Neutrophil collagenase | 1 |
| 28756264 | 10.1016/j.ejmech.2017.07.020 | Matrix metalloproteinase-9 | 1 |
| 28756264 | 10.1016/j.ejmech.2017.07.020 | NCI-H460 | 1 |
| 28756264 | 10.1016/j.ejmech.2017.07.020 | HepG2 | 1 |
| 28756264 | 10.1016/j.ejmech.2017.07.020 | SK-OV-3 | 1 |
| 28756264 | 10.1016/j.ejmech.2017.07.020 | MCF7 | 1 |
| 28756264 | 10.1016/j.ejmech.2017.07.020 | L02 | 1 |
Data from ChEMBL 36 via Core Engine