Compound Detail
CHEMBL5092677
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C[C@@H]1CN(C(=O)[C@H](C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)C[C@H](C)N1
Basic Information
| ChEMBL ID | CHEMBL5092677 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWPPVRZWNRKLJH-XHSDSOJGSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
385.5
MW (Da)
1.56
ALogP
5
HBA
2
HBD
73.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calu-1 CHEMBL613505 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Phospholipase D1 CHEMBL2536 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Phospholipase D2 CHEMBL2734 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.9 | mL.min-1.kg-1 | Homo sapiens |
| CL | 43.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 68.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calu-1 | IC50 | = | 32.0 | nM | 7.5 | Antiproliferative activity against human Calu-1 cells assessed as reduction on c... | 35450377 |
| Phospholipase D1 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecip... | 35450377 |
| Phospholipase D2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of PLD2 (unknown origin) expressed in human HEK cells by immunoprecip... | 35450377 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35450377 | 10.1021/acsmedchemlett.1c00682 | ADMET | 5 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Phospholipase D1 | 1 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Phospholipase D2 | 1 |
| 35450377 | 10.1021/acsmedchemlett.1c00682 | Calu-1 | 1 |
Data from ChEMBL 36 via Core Engine