Compound Detail
CHEMBL4793105
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C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)ncc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4793105 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKFWHIAKKGOESN-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
526.4
MW (Da)
4.98
ALogP
7
HBA
3
HBD
102.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.41 | 7.785 | 3.9 | 2 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 5.5 | 5.5 | 3140.0 | 1 |
| COS-7 CHEMBL614564 | IC50 | 4.98 | 4.98 | 10440.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 4.54 | 4.54 | 29150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 3.9 | nM | 8.41 | Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus... | 32912431 |
| Epidermal growth factor receptor | IC50 | = | 70.0 | nM | 7.16 | Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 ... | 32912431 |
| NCI-H1975 | IC50 | = | 750.0 | nM | 6.12 | Antiproliferation activity against human NCI-H1975 cells expressing EGFR L858R/T... | 32912431 |
| A-431 | IC50 | = | 3140.0 | nM | 5.5 | Antiproliferation activity against human A431 cells assessed as reduction in cel... | 32912431 |
| COS-7 | IC50 | = | 10440.0 | nM | 4.98 | Cytotoxicity against African green monkey COS7 cells assessed as decrease in cel... | 32912431 |
| SW-620 | IC50 | = | 29150.0 | nM | 4.54 | Antiproliferation activity against EGFR-negative human SW620 cells assessed as r... | 32912431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32912431 | 10.1016/j.bmc.2020.115680 | NCI-H1975 | 18 |
| 32912431 | 10.1016/j.bmc.2020.115680 | Unchecked | 2 |
| 32912431 | 10.1016/j.bmc.2020.115680 | Epidermal growth factor receptor | 2 |
| 32912431 | 10.1016/j.bmc.2020.115680 | A-431 | 1 |
| 32912431 | 10.1016/j.bmc.2020.115680 | SW-620 | 1 |
| 32912431 | 10.1016/j.bmc.2020.115680 | COS-7 | 1 |
Data from ChEMBL 36 via Core Engine