Compound Detail
CHEMBL4100295
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@]1(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)c2cccc(=O)[nH]2)CO1
Basic Information
| ChEMBL ID | CHEMBL4100295 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYDASSGXBXGRBS-CKJXQJPGSA-N |
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
-0.45
ALogP
6
HBA
4
HBD
140.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 7.29 | 7.045 | 51.0 | 2 |
| Proteasome subunit beta type-8 CHEMBL5620 | IC50 | 5.37 | 5.37 | 4274.0 | 1 |
| Proteasome component C5 CHEMBL4208 | IC50 | 5.32 | 4.825 | 4762.9 | 2 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 5.16 | 5.16 | 6894.0 | 1 |
| HMC3 CHEMBL6066733 | IC50 | 4.62 | 4.62 | 24100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 73.0 | mL.min-1.kg-1 | Mus musculus |
| T1/2 | 0.1167 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of LMP2 in human MOLT4 cell lysate after 1 hr by ELISA | 28435528 |
| Proteasome subunit beta type-9 | IC50 | = | 157.9 | nM | 6.8 | Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate a... | 32189500 |
| Proteasome subunit beta type-8 | IC50 | = | 4274.0 | nM | 5.37 | Inhibition of LMP7 in human MOLT4 cell lysate after 1 hr by ELISA | 28435528 |
| Proteasome component C5 | IC50 | = | 4762.9 | nM | 5.32 | Inhibition of Beta1 subunit in human 20S proteasome using Ac-nLPnLD-AMC as subst... | 32189500 |
| Proteasome Macropain subunit MB1 | IC50 | = | 6894.0 | nM | 5.16 | Inhibition of proteasome beta5 in human MOLT4 cell lysate after 1 hr by ELISA | 28435528 |
| HMC3 | IC50 | = | 24100.0 | nM | 4.62 | Cytotoxicity against human HMC3 cells assessed as reduction in cell viability in... | 38636481 |
| Proteasome component C5 | IC50 | = | 46353.0 | nM | 4.33 | Inhibition of proteasome beta1 in human MOLT4 cell lysate after 1 hr by ELISA | 28435528 |
Literature References
Data from ChEMBL 36 via Core Engine