Compound Detail
CHEMBL5430373
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CC(C)C[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)N(C)C(=O)[C@H](CC(C)C)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5430373 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVJOMUKOLKQENC-SCWWFWBCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
927.5
MW (Da)
4.64
ALogP
7
HBA
8
HBD
230.9
PSA (Ų)
0.09
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| KB CHEMBL398 | IC50 | 6.01 | 6.01 | 970.0 | 1 |
| Replicase polyprotein 1ab CHEMBL4523582 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against mouse L1210 cells assessed as reduction in cell viability | 37609780 |
| KB | IC50 | = | 970.0 | nM | 6.01 | Cytotoxicity against human KB cells assessed as reduction in cell viability | 37609780 |
| Replicase polyprotein 1ab | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of SARS-CoV-2 3CLpro incubated for 4 hrs | 37609780 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37609780 | 10.1021/acs.jnatprod.3c00633 | Replicase polyprotein 1ab | 3 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | Unchecked | 1 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | HCT-116 | 1 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | MDA-MB-231 | 1 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | L1210 | 1 |
| 37609780 | 10.1021/acs.jnatprod.3c00633 | KB | 1 |
Data from ChEMBL 36 via Core Engine