Compound Detail
CHEMBL4753654
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CC1(C)CCC(C)(C)c2cc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c3ccccc3)C3CCC3)ccc21
Basic Information
| ChEMBL ID | CHEMBL4753654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VJCNOSYFEBIYSJ-DQEYMECFSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
470.7
MW (Da)
4.64
ALogP
4
HBA
2
HBD
83.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Signal peptide peptidase-like 2A CHEMBL4105833 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Gamma-secretase CHEMBL2094135 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 0.242 | mL.min-1.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Signal peptide peptidase-like 2A | IC50 | = | 13.0 | nM | 7.89 | Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luc... | 31223443 |
| Unchecked | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of SPP in human U2OS cells cotransfected with EGFP-labeled EnvSigSeq-... | 31223443 |
| Gamma-secretase | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotrans... | 31223443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31223443 | 10.1021/acsmedchemlett.9b00044 | Signal peptide peptidase-like 2A | 1 |
| 31223443 | 10.1021/acsmedchemlett.9b00044 | Gamma-secretase | 1 |
| 31223443 | 10.1021/acsmedchemlett.9b00044 | Unchecked | 1 |
| 31223443 | 10.1021/acsmedchemlett.9b00044 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine