Compound Detail
CHEMBL5408748
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Cc1cc(Nc2ncc3cc(-c4ccccc4Cl)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCC(N2CCN(C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL5408748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WWPSBCPXRFYCKK-MUUNZHRXSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
628.2
MW (Da)
5.56
ALogP
9
HBA
1
HBD
78.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.28 | 9.28 | 0.5 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 8.71 | 8.71 | 1.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Activated CDC42 kinase 1 | IC50 | = | 0.3 | nM | 9.52 | Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin)... | 37134203 |
| Unchecked | IC50 | = | 0.53 | nM | 9.28 | Antiproliferative activity against human ASK120067-resistant NCI-H1975 cells ove... | 37134203 |
| NCI-H1975 | IC50 | = | 1.95 | nM | 8.71 | Antiproliferative activity against human NCI-H1975 cells assessed as cell growth... | 37134203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37134203 | 10.1021/acs.jmedchem.3c00319 | Activated CDC42 kinase 1 | 1 |
| 37134203 | 10.1021/acs.jmedchem.3c00319 | Unchecked | 1 |
| 37134203 | 10.1021/acs.jmedchem.3c00319 | NCI-H1975 | 1 |
Data from ChEMBL 36 via Core Engine