Compound Detail
CHEMBL4099254
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Basic Information
| ChEMBL ID | CHEMBL4099254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MOLYQESFEXWLIR-LLVKDONJSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
312.4
MW (Da)
1.64
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
EC50 3 meas. best 6.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.96 | 6.5933 | 110.0 | 3 |
| HCC827 CHEMBL4296422 | EC50 | 6.51 | 6.51 | 310.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.51 | 6.51 | 307.0 | 1 |
| NCI-H1975 CHEMBL614348 | EC50 | 5.23 | 5.23 | 5830.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 4.55 | 4.55 | 28100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 110.0 | nM | 6.96 | Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... | 28853575 |
| Epidermal growth factor receptor | IC50 | = | 220.0 | nM | 6.66 | Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... | 28853575 |
| HCC827 | EC50 | = | 310.0 | nM | 6.51 | Antiproliferative activity against human HCC827 cells harboring EGFR-delE746_A75... | 28853575 |
| Unchecked | IC50 | = | 307.0 | nM | 6.51 | Inhibition of MKK7 beta1 S273D/T275D double mutant (unknown origin) using JNK1 K... | 31083997 |
| Epidermal growth factor receptor | IC50 | = | 700.0 | nM | 6.16 | Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... | 28853575 |
| NCI-H1975 | EC50 | = | 5830.0 | nM | 5.23 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... | 28853575 |
| A-431 | EC50 | = | 28100.0 | nM | 4.55 | Antiproliferative activity against human A431 cells expressing wild type EGFR in... | 28853575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28853575 | 10.1021/acs.jmedchem.7b00515 | Epidermal growth factor receptor | 3 |
| 31083997 | 10.1021/acs.jmedchem.9b00472 | Unchecked | 3 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | Unchecked | 2 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | A-431 | 1 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | HCC827 | 1 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | NCI-H1975 | 1 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | A549 | 1 |
Data from ChEMBL 36 via Core Engine