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Compound Detail

CHEMBL3814846

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CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3814846
Phase Preclinical
Structure Type MOL
InChI Key GHBSEBSMHLRBTM-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

436.9
MW (Da)
5.70
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18ClFN4O2
MW 436.87
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.76

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.4 6.5275 4.0 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.49 7.49 32.3 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.24 6.1667 57.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 3.96 nM 8.4 Inhibition of recombinant human EGFR expressed in baculovirus by fluorescence ba... 27288180
Receptor tyrosine-protein kinase erbB-2 IC50 = 32.3 nM 7.49 Inhibition of His-tagged human recombinant Her2 (676 to 1255 residues) expressed... 27288180
NON-PROTEIN TARGET IC50 = 57.0 nM 7.24 Cytotoxicity against human BT474 cells expressing Her2 assessed as reduction in ... 27288180
Epidermal growth factor receptor IC50 = 410.0 nM 6.39 Inhibition of wild type EGFR (unknown origin) expressed in mouse BaF/3 cells ass... 27288180
NON-PROTEIN TARGET IC50 = 661.6 nM 6.18 Antiproliferative activity against gefitinib-sensitive human PC9 cells assessed ... 27288180
Epidermal growth factor receptor IC50 = 2100.0 nM 5.68 Inhibition of EGFR L858R/T790M double mutant (unknown origin) expressed in mouse... 27288180
Epidermal growth factor receptor IC50 = 2280.0 nM 5.64 Inhibition of EGFR Del19/T790M double mutant (unknown origin) expressed in mouse... 27288180
NON-PROTEIN TARGET IC50 = 8313.0 nM 5.08 Antiproliferative activity against gefitinib-resistant human PC9/GR4 cells expre... 27288180

Literature References

PubMed DOI Target Context # Activities
27288180 10.1016/j.bmc.2016.05.063 Epidermal growth factor receptor 11
27288180 10.1016/j.bmc.2016.05.063 NON-PROTEIN TARGET 3
27288180 10.1016/j.bmc.2016.05.063 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine