Compound Detail
CHEMBL598007
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Basic Information
| ChEMBL ID | CHEMBL598007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGIFCCDXPXCPKK-LEWJYISDSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
482.4
MW (Da)
4.33
ALogP
6
HBA
2
HBD
82.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.91 | 8.14 | 1.2 | 3 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.76 | 5.76 | 1720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1.0 | nM | 9.0 | Inhibition of chicken c-Src T338G mutant | 22621397 |
| Epidermal growth factor receptor | IC50 | = | 1.24 | nM | 8.91 | Inhibition of human recombinant EGFR expressed in insect cells by time-resolved ... | 20151670 |
| Epidermal growth factor receptor | IC50 | = | 7.0 | nM | 8.15 | Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western... | 20151670 |
| Epidermal growth factor receptor | IC50 | = | 44.0 | nM | 7.36 | Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Wester... | 20151670 |
| NCI-H1975 | IC50 | = | 1720.0 | nM | 5.76 | Antiproliferative activity against human NCI-H1975 cells after 72 hrs by MTT ass... | 20151670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20151670 | 10.1021/jm901558p | Epidermal growth factor receptor | 8 |
| 20151670 | 10.1021/jm901558p | NCI-H1975 | 2 |
| 20151670 | 10.1021/jm901558p | SW-620 | 2 |
| 22621397 | 10.1021/jm3003203 | Proto-oncogene tyrosine-protein kinase Src | 2 |
| 20151670 | 10.1021/jm901558p | Receptor tyrosine-protein kinase erbB-2 | 1 |
Data from ChEMBL 36 via Core Engine