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Compound Detail

CHEMBL2441567

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

Basic Information

ChEMBL ID CHEMBL2441567
Phase Preclinical
Structure Type MOL
InChI Key KPLGROMQFNWKJK-QPJJXVBHSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

548.0
MW (Da)
5.59
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27ClFN5O3
MW 548.02
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.44

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-N87
CHEMBL614197
 IC50 7.92 7.92 12.0 1
BT-474
CHEMBL614529
 IC50 7.68 7.68 21.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 6.9 6.13 126.0 3
A-431
CHEMBL614069
 IC50 6.59 6.59 258.0 1
NCI-H1975
CHEMBL614348
 IC50 5.59 5.59 2540.0 1
SW-620
CHEMBL612262
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-N87 IC50 = 12.0 nM 7.92 Antiproliferative activity against human NCI-N87 cells overexpressing HER2 asses... 32139324
BT-474 IC50 = 21.0 nM 7.68 Antiproliferative activity against human BT474 cells overexpressing HER2 assesse... 32139324
Epidermal growth factor receptor IC50 = 126.0 nM 6.9 Inhibition of EGFR in human KB cells assessed as reduction in EGF-stimulated EGF... 32139324
A-431 IC50 = 258.0 nM 6.59 Antiproliferative activity against human A431 cells overexpressing EGFR assessed... 32139324
Epidermal growth factor receptor IC50 = 900.0 nM 6.05 Inhibition of wild type EGFR in human A431 cells assessed as growth inhibition a... 24900594
NCI-H1975 IC50 = 2540.0 nM 5.59 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 32139324
Epidermal growth factor receptor IC50 = 3610.0 nM 5.44 Inhibition of EGFR L858R/T790M mutant in human NCI-H1975 cells assessed as growt... 24900594
SW-620 IC50 = 6200.0 nM 5.21 Cytotoxicity against human SW620 cells after 48 hrs by CellTiter-Glo assay 24900594

Literature References

PubMed DOI Target Context # Activities
24900594 10.1021/ml4002437 Epidermal growth factor receptor 4
24900594 10.1021/ml4002437 Cytochrome P450 3A4 1
24900594 10.1021/ml4002437 Cytochrome P450 2D6 1
24900594 10.1021/ml4002437 Cytochrome P450 2C9 1
24900594 10.1021/ml4002437 Cytochrome P450 1A2 1
24900594 10.1021/ml4002437 K562 1
24900594 10.1021/ml4002437 SW-620 1
24900594 10.1021/ml4002437 A549 1
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 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine