Compound Detail
CHEMBL5176233
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CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(CN3CCC(C(=O)NCCCCCC(=O)NO)CC3)cc2)ncc1Cl
Basic Information
| ChEMBL ID | CHEMBL5176233 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KHGPOAKMWUTOIJ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
672.2
MW (Da)
5.19
ALogP
10
HBA
5
HBD
165.7
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Focal adhesion kinase 1 CHEMBL2695 | IC50 | 9.91 | 9.91 | 0.1 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.91 | 5.91 | 1229.0 | 1 |
| KM3/BTZ CHEMBL4483251 | IC50 | 5.54 | 5.54 | 2886.0 | 1 |
| L02 CHEMBL4296457 | IC50 | 5.53 | 5.53 | 2988.0 | 1 |
| ASPC1 CHEMBL612588 | IC50 | 5.16 | 5.16 | 6982.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.11 | 5.11 | 7855.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | IC50 | = | 0.1242 | nM | 9.91 | Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, T... | 35872546 |
| MIA PaCa-2 | IC50 | = | 1229.0 | nM | 5.91 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS,TP53,CD... | 35872546 |
| KM3/BTZ | IC50 | = | 2886.0 | nM | 5.54 | Antiproliferative activity against bortezomib- resistant human KM3/BTZ cells ass... | 35872546 |
| L02 | IC50 | = | 2988.0 | nM | 5.53 | Cytotoxicity against human L02 cells assessed as inhibition of cell growth incub... | 35872546 |
| ASPC1 | IC50 | = | 6982.0 | nM | 5.16 | Antiproliferative activity against human ASPC1 cells harboring KRAS,TP53,CDKN2A ... | 35872546 |
| NCI-H1975 | IC50 | = | 7855.0 | nM | 5.11 | Antiproliferative activity against gefitinib-resistant human NCI-H1975 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