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Compound Detail

CHEMBL4473875

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CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4473875
Phase Preclinical
Structure Type MOL
InChI Key DBDXRFYGZAEXEW-AATRIKPKSA-N
6
Targets
8
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

488.0
MW (Da)
4.64
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27ClFN5O3
MW 487.96
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 9.51 9.51 0.3 1
MDA-MB-453
CHEMBL614334
 IC50 9.21 9.21 0.6 1
Epidermal growth factor receptor
CHEMBL203
 IC50 9.16 9.16 0.7 2
A-431
CHEMBL614069
 IC50 8.82 8.82 1.5 1
NCI-H1975
CHEMBL614348
 IC50 7.91 7.91 12.2 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.38 7.38 42.1 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 189.15 nM Rattus norvegicus
F 46.0 % Rattus norvegicus
T1/2 6.8 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 0.31 nM 9.51 Antiproliferative activity against human HCC827 cells harboring EGFR L858R mutan... 30600209
MDA-MB-453 IC50 = 0.62 nM 9.21 Antiproliferative activity against human MDA-MB-453 cells after 72 hrs by CCK8 a... 30600209
Epidermal growth factor receptor IC50 = 0.69 nM 9.16 Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 re... 30600209
Epidermal growth factor receptor IC50 = 0.699 nM 9.16 HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEA... -
A-431 IC50 = 1.52 nM 8.82 Antiproliferative activity against human A431 cells harboring wild-type EGFR aft... 30600209
NCI-H1975 IC50 = 12.2 nM 7.91 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M mu... 30600209
Receptor tyrosine-protein kinase erbB-2 IC50 = 42.11 nM 7.38 Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 re... 30600209
Receptor tyrosine-protein kinase erbB-2 IC50 = 42.1 nM 7.38 HTRF kinEASE TK: The kinase analysis in vitro was performed using the HTRF kinEA... -

Literature References

PubMed DOI Target Context # Activities
30600209 10.1016/j.bmcl.2018.12.056 NCI-H1975 8
30600209 10.1016/j.bmcl.2018.12.056 ADMET 4
30600209 10.1016/j.bmcl.2018.12.056 HCC827 1
30600209 10.1016/j.bmcl.2018.12.056 A-431 1
30600209 10.1016/j.bmcl.2018.12.056 MDA-MB-453 1
30600209 10.1016/j.bmcl.2018.12.056 Epidermal growth factor receptor 1
30600209 10.1016/j.bmcl.2018.12.056 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine