Compound Detail
CHEMBL5431206
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COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C[C@H]3CCCO3)c2n1
Basic Information
| ChEMBL ID | CHEMBL5431206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPJLFKUSWFFZLW-JOCHJYFZSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.1
MW (Da)
4.79
ALogP
9
HBA
1
HBD
84.8
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 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 | 9.03 | 9.03 | 0.9 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 8.56 | 8.56 | 2.7 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.18 | 7.18 | 65.6 | 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 | = | 0.93 | nM | 9.03 | Antiproliferative activity against human ASK120067-resistant NCI-H1975 cells ove... | 37134203 |
| NCI-H1975 | IC50 | = | 2.72 | nM | 8.56 | Antiproliferative activity against human NCI-H1975 cells assessed as cell growth... | 37134203 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 65.6 | nM | 7.18 | Inhibition of SRC (unknown origin) using ATP as substrate incubated for 1 hrs by... | 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 |
| 37134203 | 10.1021/acs.jmedchem.3c00319 | Proto-oncogene tyrosine-protein kinase Src | 1 |
Data from ChEMBL 36 via Core Engine