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Compound Detail

CHEMBL4210481

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CN1CCN(c2ccc(Nc3cc4c(N(C)C)nc(Nc5ccccc5)nc4cn3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210481
Phase Preclinical
Structure Type MOL
InChI Key XPEAVWOFZDBDRZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
3.72
ALogP
9
HBA
2
HBD
85.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29N9
MW 455.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 2 meas. best 5.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 5.94 5.94 1160.0 1
NCI-H1975
CHEMBL614348
 IC50 5.13 5.13 7350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 1160.0 nM 5.94 Antiproliferative activity against human HCC827 cells harboring EGFR E746-A750 d... 29466773
NCI-H1975 IC50 = 7350.0 nM 5.13 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 29466773

Literature References

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

Data from ChEMBL 36 via Core Engine