Compound Detail
CHEMBL5419830
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Cc1cc(Nc2ncc3cc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
Basic Information
| ChEMBL ID | CHEMBL5419830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBLXETQWPBCBOX-WJOKGBTCSA-N |
4
Targets
4
Activities
1
Assay Types
10
PK Parameters
6
Publications
0
Known Names
Molecular Properties
697.8
MW (Da)
6.71
ALogP
9
HBA
2
HBD
104.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 9.74 | 9.74 | 0.2 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 9.39 | 9.39 | 0.4 | 1 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 9.22 | 9.22 | 0.6 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 7.74 | 7.74 | 18.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2134.19 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1269.82 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 0.2605 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 2972.37 | nM | Rattus norvegicus |
| Cmax | 118.95 | nM | Rattus norvegicus |
| F | 10.77 | % | Rattus norvegicus |
| T1/2 | 5.71 | hr | Rattus norvegicus |
| T1/2 | 7.3 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Rattus norvegicus |
| Tmax | 6.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 0.18 | nM | 9.74 | Antiproliferative activity against human ASK120067-resistant NCI-H1975 cells ove... | 37134203 |
| NCI-H1975 | IC50 | = | 0.41 | nM | 9.39 | Antiproliferative activity against human NCI-H1975 cells assessed as cell growth... | 37134203 |
| Activated CDC42 kinase 1 | IC50 | = | 0.6 | nM | 9.22 | Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin)... | 37134203 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 18.3 | nM | 7.74 | 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 | ADMET | 10 |
| 37134203 | 10.1021/acs.jmedchem.3c00319 | Activated CDC42 kinase 1 | 4 |
| 37134203 | 10.1021/acs.jmedchem.3c00319 | Unchecked | 3 |
| 37134203 | 10.1021/acs.jmedchem.3c00319 | RAC-alpha serine/threonine-protein kinase | 2 |
| 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