Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4215582

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(NCc5ccccc5)nc4cn3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4215582
Phase Preclinical
Structure Type MOL
InChI Key UIWIBSMKFKTAOS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

539.7
MW (Da)
4.14
ALogP
10
HBA
2
HBD
94.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H37N9O
MW 539.69
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.45

Activity Summary

IC50 2 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 5.79 5.79 1640.0 1
NCI-H1975
CHEMBL614348
 IC50 5.14 5.14 7160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 1640.0 nM 5.79 Antiproliferative activity against human HCC827 cells harboring EGFR E746-A750 d... 29466773
NCI-H1975 IC50 = 7160.0 nM 5.14 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 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