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Compound Detail

CHEMBL5194613

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CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCSC)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194613
Phase Preclinical
Structure Type MOL
InChI Key CTZOHGJOAQTKGJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

768.8
MW (Da)
6.44
ALogP
12
HBA
2
HBD
111.6
PSA (Ų)
0.15
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47BrN9O2PS
MW 768.77
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -1.14

Activity Summary

IC50 2 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BaF3
CHEMBL614524
 IC50 8.41 8.41 3.9 1
PC-9
CHEMBL614102
 IC50 6.83 6.83 148.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BaF3 IC50 = 3.873 nM 8.41 Antiproliferative activity against mouse BaF3 cells harboring del19/T790M/C797S ... 35413415
PC-9 IC50 = 148.1 nM 6.83 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