Compound Detail
CHEMBL1538066
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CC(C)C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](C)c1ccccc1)C(=O)OCc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL1538066 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBERIYGEKPLRHZ-RXVVDRJESA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
3.79
ALogP
5
HBA
3
HBD
113.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.18
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Streptococcus sp. 'group A' CHEMBL612389 | EC50 | 6.18 | 6.18 | 656.0 | 1 |
| Streptokinase A CHEMBL1293228 | EC50 | 5.94 | 5.94 | 1156.0 | 1 |
| Calpain-2 catalytic subunit CHEMBL4143 | IC50 | 5.28 | 5.28 | 5231.3 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 5.27 | 5.27 | 5400.0 | 1 |
| Streptococcus CHEMBL612313 | EC50 | 4.39 | 4.39 | 40680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Streptococcus sp. 'group A' | EC50 | = | 656.0 | nM | 6.18 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Streptokinase A | EC50 | = | 1156.0 | nM | 5.94 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... | - |
| Calpain-2 catalytic subunit | IC50 | = | 5231.34 | nM | 5.28 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of a... | - |
| Neurotensin receptor type 1 | EC50 | = | 5400.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... | - |
| Streptococcus | EC50 | = | 40680.0 | nM | 4.39 | PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... | - |
Data from ChEMBL 36 via Core Engine