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Compound Detail

CHEMBL4643111

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CN1CCN(C/C=C/C(=O)N2CCOc3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4cc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643111
Phase Preclinical
Structure Type MOL
InChI Key HAZSHDZWYBFNQU-ZZXKWVIFSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

603.1
MW (Da)
5.27
ALogP
8
HBA
1
HBD
83.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32ClFN6O3
MW 603.10
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.50

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.22 7.785 6.0 2
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.92 7.92 12.0 1
NCI-N87
CHEMBL614197
 IC50 7.75 7.75 18.0 1
BT-474
CHEMBL614529
 IC50 7.6 7.6 25.0 1
Calu-3
CHEMBL614534
 IC50 6.85 6.85 142.0 1
A-431
CHEMBL614069
 IC50 6.75 6.75 177.0 1
NCI-H1975
CHEMBL614348
 IC50 5.64 5.64 2310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of EGFR (unknown origin) using FAM-labeled peptide as substrate prein... 32139324
Receptor tyrosine-protein kinase erbB-2 IC50 = 12.0 nM 7.92 Inhibition of HER2 (unknown origin) using FAM-labeled peptide as substrate prein... 32139324
NCI-N87 IC50 = 18.0 nM 7.75 Antiproliferative activity against human NCI-N87 cells overexpressing HER2 asses... 32139324
BT-474 IC50 = 25.0 nM 7.6 Antiproliferative activity against human BT474 cells overexpressing HER2 assesse... 32139324
Epidermal growth factor receptor IC50 = 45.0 nM 7.35 Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGF... 32139324
Calu-3 IC50 = 142.0 nM 6.85 Antiproliferative activity against human Calu3 cells overexpressing HER2 assesse... 32139324
A-431 IC50 = 177.0 nM 6.75 Antiproliferative activity against human A431 cells overexpressing EGFR assessed... 32139324
NCI-H1975 IC50 = 2310.0 nM 5.64 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 Epidermal growth factor receptor 3
32139324 10.1016/j.bmcl.2020.127045 NCI-N87 1
32139324 10.1016/j.bmcl.2020.127045 NCI-H1975 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
32139324 10.1016/j.bmcl.2020.127045 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine