Compound Detail
CHEMBL5180558
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CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(C(=O)O)CC3)cc2)ncc1Cl
Basic Information
| ChEMBL ID | CHEMBL5180558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JCZOCPIFYYZNQN-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
530.0
MW (Da)
5.10
ALogP
8
HBA
3
HBD
124.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 9.01 | 9.01 | 1.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 6.04 | 6.04 | 916.3 | 1 |
| Raji CHEMBL614628 | IC50 | 5.83 | 5.83 | 1476.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.82 | 5.82 | 1511.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.67 | 5.67 | 2125.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.57 | 5.57 | 2710.0 | 1 |
| KM3/BTZ CHEMBL4483251 | IC50 | 5.43 | 5.43 | 3680.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 0.9763 | nM | 9.01 | Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, T... | 35872546 |
| ASPC1 | IC50 | = | 916.3 | nM | 6.04 | Antiproliferative activity against human ASPC1 cells harboring KRAS,TP53,CDKN2A ... | 35872546 |
| Raji | IC50 | = | 1476.0 | nM | 5.83 | Antiproliferative activity against human Raji cells assessed as inhibition of ce... | 35872546 |
| L02 | IC50 | = | 1511.0 | nM | 5.82 | Cytotoxicity against human L02 cells assessed as inhibition of cell growth incub... | 35872546 |
| MIA PaCa-2 | IC50 | = | 2125.0 | nM | 5.67 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS,TP53,CD... | 35872546 |
| NCI-H1975 | IC50 | = | 2710.0 | nM | 5.57 | Antiproliferative activity against gefitinib-resistant human NCI-H1975 cells ass... | 35872546 |
| KM3/BTZ | IC50 | = | 3680.0 | nM | 5.43 | Antiproliferative activity against bortezomib- resistant human KM3/BTZ cells ass... | 35872546 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35872546 | 10.1016/j.ejmech.2022.114607 | Focal adhesion kinase 1 | 1 |
| 35872546 | 10.1016/j.ejmech.2022.114607 | ASPC1 | 1 |
| 35872546 | 10.1016/j.ejmech.2022.114607 | MIA PaCa-2 | 1 |
| 35872546 | 10.1016/j.ejmech.2022.114607 | NCI-H1975 | 1 |
| 35872546 | 10.1016/j.ejmech.2022.114607 | KM3/BTZ | 1 |
| 35872546 | 10.1016/j.ejmech.2022.114607 | Raji | 1 |
| 35872546 | 10.1016/j.ejmech.2022.114607 | L02 | 1 |
Data from ChEMBL 36 via Core Engine