Compound Detail
CHEMBL3916152
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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)NCCN4CCCC4)CC[C@]3(C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3916152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYSKEGGIPNCCDV-GTKRWHGSSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
546.8
MW (Da)
6.83
ALogP
4
HBA
2
HBD
69.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.17 | 6.04 | 670.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 670.0 | nM | 6.17 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 1030.0 | nM | 5.99 | Antiproliferative activity against human PANC1 cells assessed as reduction in ce... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 27647369 |
| Unchecked | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of His-tagged full length Hsp90/GST-tagged Cdc37 middle domain (unkno... | 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 | 2 |
| 27647369 | 10.1016/j.bmc.2016.08.070 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine