Compound Detail
CHEMBL5204369
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N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1[C@H]1CC[C@@H](O)CC1
Basic Information
| ChEMBL ID | CHEMBL5204369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSMXAUJFLWRPNT-WMPKNSHKSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
474.6
MW (Da)
6.18
ALogP
5
HBA
2
HBD
66.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-3M CHEMBL4296484 | IC50 | 6.08 | 6.08 | 830.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.8717 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3M | IC50 | = | 830.0 | nM | 6.08 | Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... | 35696646 |
| PC-3M | IC50 | = | 831.76 | nM | 6.08 | Anticancer activity in human PC-3M cells expressing PTB/GFP fusion protein asses... | 35696646 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35696646 | 10.1021/acs.jmedchem.2c00204 | PC-3M | 2 |
| 35696646 | 10.1021/acs.jmedchem.2c00204 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine