Compound Detail
CHEMBL4865243
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C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1C[C@H]3OC(C)=O)[C@H](C)C(=O)Nc1nc[nH]n1
Basic Information
| ChEMBL ID | CHEMBL4865243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UCCHZIMEBKYJPA-ZSEIFZPSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
578.8
MW (Da)
5.61
ALogP
7
HBA
2
HBD
131.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-251 CHEMBL615022 | IC50 | 4.03 | 4.03 | 93200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-251 | IC50 | = | 93200.0 | nM | 4.03 | Cytotoxicity against human U-251 cells by MTT assay | 33915258 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33915258 | 10.1016/j.bmcl.2021.128066 | HL-60 | 1 |
| 33915258 | 10.1016/j.bmcl.2021.128066 | U-251 | 1 |
| 33915258 | 10.1016/j.bmcl.2021.128066 | SW480 | 1 |
| 33915258 | 10.1016/j.bmcl.2021.128066 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine