Compound Detail
CHEMBL5561784
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Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCN5CCN(C(=O)c6cc(Cc7n[nH]c(=O)c8ccccc78)ccc6F)CC5)ccc34)n2)cn1
Basic Information
| ChEMBL ID | CHEMBL5561784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRRMNZJUZRPHGN-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
755.8
MW (Da)
4.07
ALogP
12
HBA
1
HBD
153.4
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.74 | 7.74 | 18.2 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.99 | 5.99 | 1017.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3.7 | nM | 8.43 | Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45... | 38477575 |
| Hepatocyte growth factor receptor | IC50 | = | 18.2 | nM | 7.74 | Inhibition of c-Met (unknown origin) by HTRF method | 38477575 |
| MDA-MB-231 | IC50 | = | 1017.0 | nM | 5.99 | Antiproliferative activity against human MDA-MB-231 cells harboring wild type BR... | 38477575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Poly [ADP-ribose] polymerase 1 | 1 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Hepatocyte growth factor receptor | 1 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | MDA-MB-231 | 1 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine