Compound Detail
CHEMBL1980844
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C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC(=O)O)c3csc(N)n3)[C@H]2SC1.O
Basic Information
| ChEMBL ID | CHEMBL1980844 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPRLWADTNARROR-AAUIGXPGSA-N |
| Parent Compound | CHEMBL427069 |
| Active Moiety | CHEMBL427069 |
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
-0.54
ALogP
10
HBA
4
HBD
184.5
PSA (Ų)
0.23
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 10 meas. best 7.12
EC50 1 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 7.12 | 7.12 | 76.4 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.54 | 4.9543 | 287.1 | 7 |
| 26S proteasome non-ATPase regulatory subunit 14 CHEMBL2007629 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| Apoptotic protease-activating factor 1 CHEMBL1795093 | EC50 | 5.0 | 5.0 | 9930.0 | 1 |
| Prothrombin CHEMBL4471 | IC50 | 4.16 | 4.16 | 68600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Data from ChEMBL 36 via Core Engine