Compound Detail
CHEMBL3965777
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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)NCCN4CCN(C)CC4)CC[C@]3(C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3965777 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUHBBPFFPHASLO-WFVGHVPHSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
575.8
MW (Da)
5.98
ALogP
5
HBA
2
HBD
72.9
PSA (Ų)
0.43
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.35 | 6.0725 | 450.0 | 4 |
| Unchecked CHEMBL612545 | IC50 | 5.33 | 5.33 | 4710.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 450.0 | nM | 6.35 | Antiproliferative activity against paclitaxel-resistant human A549 cells assesse... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 1010.0 | nM | 6.0 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 1020.0 | nM | 5.99 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 1120.0 | nM | 5.95 | Antiproliferative activity against human PANC1 cells assessed as reduction in ce... | 27647369 |
| Unchecked | IC50 | = | 4710.0 | nM | 5.33 | 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 | PANC-1 | 10 |
| 27647369 | 10.1016/j.bmc.2016.08.070 | Molecular identity unknown | 6 |
| 27647369 | 10.1016/j.bmc.2016.08.070 | Unchecked | 5 |
| 27647369 | 10.1016/j.bmc.2016.08.070 | NON-PROTEIN TARGET | 4 |
| 27647369 | 10.1016/j.bmc.2016.08.070 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine