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Compound Detail

CHEMBL4205781

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CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5cccc(C(F)(F)F)c5)nc4cn3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205781
Phase Preclinical
Structure Type MOL
InChI Key UNYNBUJSCFYJIU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

593.7
MW (Da)
5.29
ALogP
10
HBA
2
HBD
94.6
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34F3N9O
MW 593.66
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.65

Activity Summary

IC50 3 meas. best 6.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 6.17 6.17 680.0 1
A549
CHEMBL392
 IC50 6.13 6.13 740.0 1
HCC827
CHEMBL4296422
 IC50 6.05 6.05 890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 680.0 nM 6.17 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 29466773
A549 IC50 = 740.0 nM 6.13 Antiproliferative activity against human A549 cells harboring wild type EGFR aft... 29466773
HCC827 IC50 = 890.0 nM 6.05 Antiproliferative activity against human HCC827 cells harboring EGFR E746-A750 d... 29466773

Literature References

PubMed DOI Target Context # Activities
29466773 10.1016/j.ejmech.2018.02.051 HCC827 1
29466773 10.1016/j.ejmech.2018.02.051 NCI-H1975 1
29466773 10.1016/j.ejmech.2018.02.051 A549 1

Data from ChEMBL 36 via Core Engine