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Compound Detail

CHEMBL5189768

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COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2cc(C)c(C)c(C)c2P(C)(C)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5189768
Phase Preclinical
Structure Type MOL
InChI Key KJKXWCQMNWEIBI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

750.7
MW (Da)
6.52
ALogP
11
HBA
2
HBD
103.7
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 C36H49BrN9O2P
MW 750.73
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.44 8.44 3.6 1
PC-9
CHEMBL614102
 IC50 7.17 7.17 67.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 3.6 nM 8.44 Antiproliferative activity against mouse BaF3 cells harboring del19/T790M/C797S ... 35413415
PC-9 IC50 = 67.4 nM 7.17 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