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Compound Detail

CHEMBL4764242

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C=C(Cl)C(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C(F)(F)F)c3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4764242
Phase Preclinical
Structure Type MOL
InChI Key DDPGNZGULRITDR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

595.4
MW (Da)
6.04
ALogP
7
HBA
2
HBD
99.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23Cl2F3N6O3
MW 595.41
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 5.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.83 5.83 1470.0 1
NCI-H1975
CHEMBL614348
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 1470.0 nM 5.83 Antiproliferation activity against human A431 cells assessed as reduction in cel... 32912431
NCI-H1975 IC50 = 2500.0 nM 5.6 Antiproliferation activity against human NCI-H1975 cells expressing EGFR L858R/T... 32912431

Literature References

PubMed DOI Target Context # Activities
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 Unchecked 1

Data from ChEMBL 36 via Core Engine