Compound Detail
CHEMBL4280801
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CN1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL4280801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKTPSOBWZZCXTI-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
475.7
MW (Da)
4.70
ALogP
4
HBA
2
HBD
37.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.82
EC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | IC50 | 7.82 | 7.76 | 15.0 | 2 |
| Transitional endoplasmic reticulum ATPase CHEMBL1075145 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 4.617 | hr | Mus musculus |
| T1/2 | 7.917 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transitional endoplasmic reticulum ATPase | IC50 | = | 15.0 | nM | 7.82 | Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated triflu... | - |
| Transitional endoplasmic reticulum ATPase | IC50 | = | 20.0 | nM | 7.7 | Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in... | 30429948 |
| Transitional endoplasmic reticulum ATPase | EC50 | = | 15000.0 | nM | 4.82 | Inhibition of human p97 in human HeLa cells harboring UbG76V-GFP assessed as acc... | 30429948 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30429948 | 10.1021/acsmedchemlett.8b00372 | Transitional endoplasmic reticulum ATPase | 3 |
| 30429948 | 10.1021/acsmedchemlett.8b00372 | ADMET | 2 |
| 30429948 | 10.1021/acsmedchemlett.8b00372 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 30429948 | 10.1021/acsmedchemlett.8b00372 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine