Compound Detail
CHEMBL4740234
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C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)nc3)ncc2Cl)c1
Basic Information
| ChEMBL ID | CHEMBL4740234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZQBJHDPYKJSHR-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
527.4
MW (Da)
4.37
ALogP
8
HBA
3
HBD
115.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.12 | 7.505 | 7.5 | 2 |
| A-431 CHEMBL614069 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.79 | 5.79 | 1640.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.62 | 5.62 | 2410.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 7.5 | nM | 8.12 | Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus... | 32912431 |
| Epidermal growth factor receptor | IC50 | = | 130.0 | nM | 6.89 | Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 ... | 32912431 |
| A-431 | IC50 | = | 870.0 | nM | 6.06 | Antiproliferation activity against human A431 cells assessed as reduction in cel... | 32912431 |
| NCI-H1975 | IC50 | = | 1640.0 | nM | 5.79 | Antiproliferation activity against human NCI-H1975 cells expressing EGFR L858R/T... | 32912431 |
| SW-620 | IC50 | = | 2410.0 | nM | 5.62 | 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 | 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 | NCI-H1975 | 1 |
| 32912431 | 10.1016/j.bmc.2020.115680 | SW-620 | 1 |
Data from ChEMBL 36 via Core Engine