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Compound Detail

CHEMBL5192879

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CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc5c(nc4c3P(C)(C)=O)CCCC5)n2)c(OC)cc1N1CCC(N2CCN(C)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192879
Phase Preclinical
Structure Type MOL
InChI Key YPNNMLJETJRRNS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

762.7
MW (Da)
6.58
ALogP
11
HBA
2
HBD
111.6
PSA (Ų)
0.18
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H49BrN9O2P
MW 762.74
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness -0.86

Activity Summary

IC50 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 7.43 7.43 37.4 1
PC-9
CHEMBL614102
 IC50 6.66 6.66 216.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 37.4 nM 7.43 Antiproliferative activity against mouse BaF3 cells harboring del19/T790M/C797S ... 35413415
PC-9 IC50 = 216.9 nM 6.66 Antiproliferative activity against human PC-9 cells harboring EGFR del19/T790M/C... 35413415

Literature References

PubMed DOI Target Context # Activities
35413415 10.1016/j.bmcl.2022.128729 Epidermal growth factor receptor 1
35413415 10.1016/j.bmcl.2022.128729 BaF3 1
35413415 10.1016/j.bmcl.2022.128729 PC-9 1

Data from ChEMBL 36 via Core Engine