Compound Detail
CHEMBL4791763
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCCBr)CC[C@]3(C)CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4791763 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWCJDGRJWHOBDB-ZRCCSVPJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
557.6
MW (Da)
7.55
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.14 | 6.14 | 721.0 | 1 |
| KB CHEMBL398 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 100.0 | nM | 7.0 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 34170694 |
| Unchecked | IC50 | = | 721.0 | nM | 6.14 | Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... | 32822186 |
| KB | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human KB cells assessed as inhibition of cell... | 34170694 |
| MCF7 | IC50 | = | 1100.0 | nM | 5.96 | Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... | 34170694 |
| A549 | IC50 | = | 1600.0 | nM | 5.8 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 34170694 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32822186 | 10.1021/acs.jnatprod.0c00067 | Unchecked | 3 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | A549 | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | MDA-MB-231 | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | KB | 1 |
| 34170694 | 10.1021/acs.jnatprod.1c00262 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine