Compound Detail
CHEMBL2037339
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Basic Information
| ChEMBL ID | CHEMBL2037339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRCPOZLWYUZVBS-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
304.8
MW (Da)
3.45
ALogP
3
HBA
2
HBD
49.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.77
EC50 1 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| T98G CHEMBL614775 | IC50 | 8.23 | 8.23 | 5.9 | 1 |
| MCF7 CHEMBL387 | IC50 | 8.07 | 8.07 | 8.5 | 1 |
| HeLa CHEMBL399 | EC50 | 5.04 | 5.04 | 9200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1.7 | nM | 8.77 | Cytotoxicity against human U87 cells expressing wild-type p53 after 48 hrs by MT... | 22564383 |
| T98G | IC50 | = | 5.9 | nM | 8.23 | Cytotoxicity against human T98G cells expressing mutant p53 after 48 hrs by MTT ... | 22564383 |
| MCF7 | IC50 | = | 8.5 | nM | 8.07 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 22564383 |
| HeLa | EC50 | = | 9200.0 | nM | 5.04 | Induction of mitotic arrest in human HeLa cells assessed as reduction in cell de... | 22564383 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22564383 | 10.1016/j.bmc.2012.04.027 | T98G | 9 |
| 22564383 | 10.1016/j.bmc.2012.04.027 | MCF7 | 9 |
| 22564383 | 10.1016/j.bmc.2012.04.027 | Unchecked | 9 |
| 22564383 | 10.1016/j.bmc.2012.04.027 | HeLa | 4 |
| 22564383 | 10.1016/j.bmc.2012.04.027 | NON-PROTEIN TARGET | 2 |
| 22564383 | 10.1016/j.bmc.2012.04.027 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine