Compound Detail
CHEMBL5274970
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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C=C/c5ccccc5)CC4)cn3)nc2n(C2CCCC2)c1=O
Basic Information
| ChEMBL ID | CHEMBL5274970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PJNQFGQQRBZORN-NTCAYCPXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
4.92
ALogP
9
HBA
1
HBD
113.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.17 | 5.17 | 6730.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.93 | 4.93 | 11870.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.84 | 4.84 | 14420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 6730.0 | nM | 5.17 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 37011445 |
| HepG2 | IC50 | = | 11870.0 | nM | 4.93 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 37011445 |
| A549 | IC50 | = | 14420.0 | nM | 4.84 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 37011445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37011445 | 10.1016/j.bmc.2023.117263 | MDA-MB-231 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | A549 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | MCF7 | 1 |
| 37011445 | 10.1016/j.bmc.2023.117263 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine