Compound Detail
CHEMBL5567210
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O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5cccnc5)ccc4=O)ccnc3c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5567210 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QJKRRPUDVWORKT-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
708.8
MW (Da)
4.86
ALogP
10
HBA
1
HBD
139.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 CHEMBL3105 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | IC50 | 7.49 | 7.49 | 32.2 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.34 | 5.34 | 4572.0 | 1 |
| Olaparib-resistant HCT116 CHEMBL6066793 | IC50 | 5.27 | 5.27 | 5330.0 | 1 |
| NRK CHEMBL613518 | IC50 | 5.06 | 5.06 | 8730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Poly [ADP-ribose] polymerase 1 | IC50 | = | 3.3 | nM | 8.48 | Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45... | 38477575 |
| Hepatocyte growth factor receptor | IC50 | = | 32.2 | nM | 7.49 | Inhibition of c-Met (unknown origin) by HTRF method | 38477575 |
| MDA-MB-231 | IC50 | = | 45.0 | nM | 7.35 | Antiproliferative activity against human MDA-MB-231 cells harboring wild type BR... | 38477575 |
| MDA-MB-468 | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human MDA-MB-468 cells harboring wild type BR... | 38477575 |
| Unchecked | IC50 | = | 4572.0 | nM | 5.34 | Antiproliferative activity against human Olaparib-resistant HCC1937 cells harbor... | 38477575 |
| Olaparib-resistant HCT116 | IC50 | = | 5330.0 | nM | 5.27 | Antiproliferative activity against human Olaparib-resistant HCT116 cells harbori... | 38477575 |
| NRK | IC50 | = | 8730.0 | nM | 5.06 | Cytotoxicity against NRK cells assessed as inhibition of cell growth incubated f... | 38477575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38477575 | 10.1021/acs.jmedchem.4c00077 | MDA-MB-231 | 22 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Unchecked | 15 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Hepatocyte growth factor receptor | 3 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | MDA-MB-468 | 3 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Poly [ADP-ribose] polymerase 1 | 2 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Olaparib-resistant HCT116 | 2 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | NRK | 1 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | Proto-oncogene tyrosine-protein kinase ROS | 1 |
| 38477575 | 10.1021/acs.jmedchem.4c00077 | ALK tyrosine kinase receptor | 1 |
Data from ChEMBL 36 via Core Engine