Compound Detail
CHEMBL3954567
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CC(=O)NCCNC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL3954567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNPAQHVSOXWAAC-CDKFMWKUSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
5.87
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.39
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.65 | 5.56 | 2260.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2260.0 | nM | 5.65 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative activity against human PANC1 cells assessed as reduction in ce... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 3120.0 | nM | 5.51 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 27647369 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27647369 | 10.1016/j.bmc.2016.08.070 | NON-PROTEIN TARGET | 3 |
| 27647369 | 10.1016/j.bmc.2016.08.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine