Compound Detail
CHEMBL1822922
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
C=C/C=C\[C@H](C)[C@H](OC(=O)NCCCNC(=O)c1ccc(N=[N+]=[N-])cc1)[C@@H](C)[C@H](O)[C@@H](C)C/C(C)=C\[C@H](C)[C@@H](O)[C@@H](C)/C=C\[C@@H](O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL1822922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRAYLROIHMRABV-KMZISQKGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
796.0
MW (Da)
6.69
ALogP
10
HBA
6
HBD
223.4
PSA (Ų)
0.01
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.92
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1.21 | nM | 8.92 | Antiproliferative activity against human A549 cells after 72 hrs by SRB method | 21870795 |
| MCF7 | IC50 | = | 1.9 | nM | 8.72 | Antiproliferative activity against human MCF7 cells after 96 hrs by SRB method | 21870795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29522336 | 10.1021/acs.jnatprod.8b00111 | MDA-MB-468 | 6 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | HEY | 5 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | BT-549 | 3 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | Hs-578T | 3 |
| 21870795 | 10.1021/jm200692n | A549 | 1 |
| 21870795 | 10.1021/jm200692n | MCF7 | 1 |
| 21870795 | 10.1021/jm200692n | Unchecked | 1 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | BT-20 | 1 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | MDA-MB-157 | 1 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | HCC1143 | 1 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | Unchecked | 1 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | A549 | 1 |
| 29522336 | 10.1021/acs.jnatprod.8b00111 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine