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Compound Detail

CHEMBL3787386

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C#CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3787386
Phase Preclinical
Structure Type MOL
InChI Key AZLXGJFHSLQCPV-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

396.8
MW (Da)
4.30
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.48
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 C20H14ClFN4O2
MW 396.81
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.84

Activity Summary

IC50 8 meas. best 8.54
Ki 1 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 8.7 8.7 2.0 1
PC-9
CHEMBL614102
 IC50 8.54 8.54 2.9 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.15 7.9075 7.0 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.26 7.26 55.0 1
SK-BR-3
CHEMBL613834
 IC50 6.97 6.97 106.0 1
NCI-H1975
CHEMBL614348
 IC50 5.8 5.8 1587.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 2.0 nM 8.7 Reversible binding affinity to human EGFR L858R/ T790M double mutant expressed i... 26756222
PC-9 IC50 = 2.9 nM 8.54 Antiproliferative activity against human PC9 cells harboring EGFR exon-19 del mu... 30554954
Epidermal growth factor receptor IC50 = 7.0 nM 8.15 Inhibition of EGFR L858R/T790M double mutant autophosphorylation in human NCI-H1... 26756222
Epidermal growth factor receptor IC50 = 7.0 nM 8.15 Inhibition of human N-terminal GST-tagged EGFR T790M/L858R double mutant (696 to... 30554954
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of EGF-stimulated wild type EGFR autophosphorylation expressed in hum... 26756222
Epidermal growth factor receptor IC50 = 31.0 nM 7.51 Inhibition of human N-terminal GST-tagged EGFR kinase domain (696 to end residue... 30554954
Receptor tyrosine-protein kinase erbB-2 IC50 = 55.0 nM 7.26 Inhibition of human C-terminal His6-tagged ERBB2 (676 to end residues) expressed... 30554954
SK-BR-3 IC50 = 106.0 nM 6.97 Antiproliferative activity against HER2-dependant human SKBR3 cells after 72 hrs... 30554954
NCI-H1975 IC50 = 1587.0 nM 5.8 Antiproliferative activity against human NCI-H1975 cells harboring EGFR T790M/L8... 30554954

Literature References

PubMed DOI Target Context # Activities
26756222 10.1021/acs.jmedchem.5b01633 Epidermal growth factor receptor 7
30554954 10.1016/j.bmcl.2018.12.020 Epidermal growth factor receptor 2
26756222 10.1021/acs.jmedchem.5b01633 No relevant target 1
26756222 10.1021/acs.jmedchem.5b01633 Unchecked 1
26756222 10.1021/acs.jmedchem.5b01633 ADMET 1
30554954 10.1016/j.bmcl.2018.12.020 Receptor tyrosine-protein kinase erbB-2 1
30554954 10.1016/j.bmcl.2018.12.020 NCI-H1975 1
30554954 10.1016/j.bmcl.2018.12.020 PC-9 1
30554954 10.1016/j.bmcl.2018.12.020 A549 1
30554954 10.1016/j.bmcl.2018.12.020 SK-BR-3 1

Data from ChEMBL 36 via Core Engine