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

CHEMBL4088200

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
O=C(Nc1ccc2nccc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4088200
Phase Preclinical
Structure Type MOL
InChI Key VTHMIYYUFBULTE-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

560.1
MW (Da)
7.59
ALogP
6
HBA
2
HBD
81.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34ClN3O4
MW 560.09
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -0.44

Activity Summary

IC50 12 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 6.89 6.775 127.8 4
HCC827
CHEMBL4296422
 IC50 4.92 4.845 11970.0 2
A-431
CHEMBL614069
 IC50 4.87 4.87 13610.0 1
A549
CHEMBL392
 IC50 4.74 4.67 18270.0 2
NCI-H1975
CHEMBL614348
 IC50 4.65 4.565 22330.0 2
L02
CHEMBL4296457
 IC50 4.59 4.59 25530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 127.8 nM 6.89 Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... 28236592
Epidermal growth factor receptor IC50 = 146.2 nM 6.83 Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... 28236592
Epidermal growth factor receptor IC50 = 177.8 nM 6.75 Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... 28236592
Epidermal growth factor receptor IC50 = 235.6 nM 6.63 Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... 28236592
HCC827 IC50 = 11970.0 nM 4.92 Antiproliferative activity against human HCC827 cells harboring EGFR E746_A750 d... 28236592
A-431 IC50 = 13610.0 nM 4.87 Antiproliferative activity against EGFR over-expressing human A431 cells after 4... 28236592
HCC827 IC50 = 16970.0 nM 4.77 Antiproliferative activity against human HCC827 cells harboring EGFR E746_A750 d... 28236592
A549 IC50 = 18270.0 nM 4.74 Antiproliferative activity against human A549 cells harboring wild type EGFR aft... 28236592
NCI-H1975 IC50 = 22330.0 nM 4.65 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 28236592
A549 IC50 = 25290.0 nM 4.6 Antiproliferative activity against human A549 cells harboring wild type EGFR aft... 28236592
L02 IC50 = 25530.0 nM 4.59 Antiproliferative activity against human HL7702 cells after 48 hrs by MTT assay 28236592
NCI-H1975 IC50 = 33410.0 nM 4.48 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 28236592

Literature References

PubMed DOI Target Context # Activities
28236592 10.1016/j.bmcl.2017.02.023 Epidermal growth factor receptor 6
28236592 10.1016/j.bmcl.2017.02.023 A549 2
28236592 10.1016/j.bmcl.2017.02.023 A-431 2
28236592 10.1016/j.bmcl.2017.02.023 NCI-H1975 2
28236592 10.1016/j.bmcl.2017.02.023 HCC827 2
28236592 10.1016/j.bmcl.2017.02.023 L02 2

Data from ChEMBL 36 via Core Engine