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Compound Detail

CHEMBL4648271

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CCN(CC)C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648271
Phase Preclinical
Structure Type MOL
InChI Key BTVYACKHYXUQPH-RMKNXTFCSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

576.1
MW (Da)
6.37
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31ClFN5O3
MW 576.07
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.50

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.4 8.4 4.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.1 7.445 8.0 2
NCI-N87
CHEMBL614197
 IC50 7.43 7.43 37.0 1
BT-474
CHEMBL614529
 IC50 7.24 7.24 57.0 1
Calu-3
CHEMBL614534
 IC50 6.56 6.56 275.0 1
A-431
CHEMBL614069
 IC50 6.21 6.21 612.0 1
NCI-H1975
CHEMBL614348
 IC50 5.83 5.83 1490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 4.0 nM 8.4 Inhibition of HER2 (unknown origin) using FAM-labeled peptide as substrate prein... 32139324
Epidermal growth factor receptor IC50 = 8.0 nM 8.1 Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate prein... 32139324
NCI-N87 IC50 = 37.0 nM 7.43 Antiproliferative activity against human NCI-N87 cells overexpressing HER2 asses... 32139324
BT-474 IC50 = 57.0 nM 7.24 Antiproliferative activity against human BT474 cells overexpressing HER2 assesse... 32139324
Epidermal growth factor receptor IC50 = 163.0 nM 6.79 Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGF... 32139324
Calu-3 IC50 = 275.0 nM 6.56 Antiproliferative activity against human Calu3 cells overexpressing HER2 assesse... 32139324
A-431 IC50 = 612.0 nM 6.21 Antiproliferative activity against human A431 cells overexpressing EGFR assessed... 32139324
NCI-H1975 IC50 = 1490.0 nM 5.83 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 32139324

Literature References

PubMed DOI Target Context # Activities
32139324 10.1016/j.bmcl.2020.127045 NCI-H1975 4
32139324 10.1016/j.bmcl.2020.127045 Receptor tyrosine-protein kinase erbB-2 4
32139324 10.1016/j.bmcl.2020.127045 Epidermal growth factor receptor 3
32139324 10.1016/j.bmcl.2020.127045 NCI-N87 1
32139324 10.1016/j.bmcl.2020.127045 A-431 1
32139324 10.1016/j.bmcl.2020.127045 BT-474 1
32139324 10.1016/j.bmcl.2020.127045 Calu-3 1

Data from ChEMBL 36 via Core Engine