Compound Detail
CHEMBL4216402
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COc1ccc2ncc(C(=O)N3CCN(C(=O)C4CC4)CC3)c(N3CCC4(CC3)OCCO4)c2c1
Basic Information
| ChEMBL ID | CHEMBL4216402 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVRZYUFICDYWBI-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
2.28
ALogP
7
HBA
0
HBD
84.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 CHEMBL3577 | IC50 | 7.72 | 6.555 | 19.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aldehyde dehydrogenase 1A1 | IC50 | = | 19.0 | nM | 7.72 | Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre... | 29767973 |
| Aldehyde dehydrogenase 1A1 | IC50 | = | 4090.0 | nM | 5.39 | Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay | 29767973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29767973 | 10.1021/acs.jmedchem.8b00270 | Aldehyde dehydrogenase 1A1 | 2 |
| 29767973 | 10.1021/acs.jmedchem.8b00270 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine