Compound Detail
CHEMBL3980631
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CCCNC(=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 | CHEMBL3980631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMTQUSFCYCOZIO-JSJVQHDDSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
491.7
MW (Da)
7.14
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.19
Kd 1 meas. best 6.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229 | Kd | 6.57 | 6.57 | 270.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.69 | 5.6367 | 2040.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 64.0 | nM | 7.19 | Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... | 32822186 |
| Nuclear receptor subfamily 4immunitygroup A member 1 | Kd | = | 270.0 | nM | 6.57 | Binding affinity to recombinant human N-terminal His-tagged Nur77 LBD (367 to 59... | 31132532 |
| NON-PROTEIN TARGET | IC50 | = | 2040.0 | nM | 5.69 | Antiproliferative activity against human MCF7 cells assessed as reduction in cel... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 2370.0 | nM | 5.62 | Antiproliferative activity against human PANC1 cells assessed as reduction in ce... | 27647369 |
| NON-PROTEIN TARGET | IC50 | = | 2490.0 | nM | 5.6 | 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 |
| 32822186 | 10.1021/acs.jnatprod.0c00067 | Unchecked | 3 |
| 27647369 | 10.1016/j.bmc.2016.08.070 | Unchecked | 1 |
| 31132532 | 10.1016/j.ejmech.2019.05.009 | Nuclear receptor subfamily 4immunitygroup A member 1 | 1 |
| 31132532 | 10.1016/j.ejmech.2019.05.009 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine