Compound Detail
CHEMBL4103201
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Basic Information
| ChEMBL ID | CHEMBL4103201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDLVDDNIYQVRGN-CQSZACIVSA-N |
5
Targets
7
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
388.4
MW (Da)
2.30
ALogP
7
HBA
2
HBD
118.6
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
EC50 3 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.7 | 8.4067 | 2.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 7.72 | 7.72 | 19.0 | 1 |
| NCI-H1975 CHEMBL614348 | EC50 | 6.55 | 6.55 | 280.0 | 1 |
| A-431 CHEMBL614069 | EC50 | 5.86 | 5.86 | 1390.0 | 1 |
| A549 CHEMBL392 | EC50 | 5.46 | 5.46 | 3450.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 495.0 | mL.min-1.g-1 | Mus musculus |
| CL | 108.0 | mL.min-1.g-1 | Homo sapiens |
| Fu | 0.37 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... | 28853575 |
| Epidermal growth factor receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... | 28853575 |
| Epidermal growth factor receptor | IC50 | = | 10.0 | nM | 8.0 | Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... | 28853575 |
| Unchecked | IC50 | = | 19.0 | nM | 7.72 | Inhibition of MKK7 beta1 S273D/T275D double mutant (unknown origin) using JNK1 K... | 31083997 |
| NCI-H1975 | EC50 | = | 280.0 | nM | 6.55 | Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... | 28853575 |
| A-431 | EC50 | = | 1390.0 | nM | 5.86 | Antiproliferative activity against human A431 cells expressing wild type EGFR in... | 28853575 |
| A549 | EC50 | = | 3450.0 | nM | 5.46 | Antiproliferative activity against human A549 cells harboring KRAS-G12S mutant i... | 28853575 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28853575 | 10.1021/acs.jmedchem.7b00515 | Epidermal growth factor receptor | 3 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | Plasma | 3 |
| 31083997 | 10.1021/acs.jmedchem.9b00472 | Unchecked | 3 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | Unchecked | 2 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | No relevant target | 2 |
| 28853575 | 10.1021/acs.jmedchem.7b00515 | Liver | 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