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Compound Detail

CHEMBL4082840

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O=C(Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1)C1CCC2(CC1)OCC1(OO2)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082840
Phase Preclinical
Structure Type MOL
InChI Key AYLLCQPKGAMNHX-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

575.1
MW (Da)
7.03
ALogP
7
HBA
2
HBD
94.6
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 C32H35ClN4O4
MW 575.11
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.52

Activity Summary

IC50 12 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.02 6.915 94.7 4
HCC827
CHEMBL4296422
 IC50 5.29 5.13 5090.0 2
A549
CHEMBL392
 IC50 4.75 4.68 18000.0 2
NCI-H1975
CHEMBL614348
 IC50 4.67 4.49 21310.0 2
A-431
CHEMBL614069
 IC50 4.66 4.65 22000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 94.72 nM 7.02 Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... 28236592
Epidermal growth factor receptor IC50 = 112.4 nM 6.95 Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... 28236592
Epidermal growth factor receptor IC50 = 117.5 nM 6.93 Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 ... 28236592
Epidermal growth factor receptor IC50 = 174.9 nM 6.76 Inhibition of recombinant human GST-tagged EGFR L858R mutant cytoplasmic domain ... 28236592
HCC827 IC50 = 5090.0 nM 5.29 Antiproliferative activity against human HCC827 cells harboring EGFR E746_A750 d... 28236592
HCC827 IC50 = 10690.0 nM 4.97 Antiproliferative activity against human HCC827 cells harboring EGFR E746_A750 d... 28236592
A549 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human A549 cells harboring wild type EGFR aft... 28236592
NCI-H1975 IC50 = 21310.0 nM 4.67 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 28236592
A-431 IC50 = 22000.0 nM 4.66 Antiproliferative activity against EGFR over-expressing human A431 cells after 4... 28236592
A-431 IC50 = 23090.0 nM 4.64 Antiproliferative activity against EGFR over-expressing human A431 cells after 4... 28236592
A549 IC50 = 24740.0 nM 4.61 Antiproliferative activity against human A549 cells harboring wild type EGFR aft... 28236592
NCI-H1975 IC50 = 48520.0 nM 4.31 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