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Compound Detail

CHEMBL5179357

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CCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6nccnc6c5P(C)(C)=O)n4)cc3C)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5179357
Phase Preclinical
Structure Type MOL
InChI Key PMFPCFLSCIWUQO-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

695.6
MW (Da)
5.92
ALogP
11
HBA
2
HBD
117.6
PSA (Ų)
0.19
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H40BrN8O3P
MW 695.60
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -1.08

Activity Summary

IC50 10 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.37 8.25 0.4 6
Unchecked
CHEMBL612545
 IC50 7.54 7.54 29.0 1
BaF3
CHEMBL614524
 IC50 7.54 7.54 29.0 1
A-431
CHEMBL614069
 IC50 6.38 6.38 422.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.43 nM 9.37 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... 35810715
Epidermal growth factor receptor IC50 = 0.43 nM 9.37 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... 37269687
Epidermal growth factor receptor IC50 = 0.65 nM 9.19 Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as ... 35810715
Epidermal growth factor receptor IC50 = 0.65 nM 9.19 Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) using TK as ... 37269687
BaF3 IC50 = 29.0 nM 7.54 Antiproliferative activity against mouse BaF3 cells harboring del18/T790M/C797S ... 35810715
Unchecked IC50 = 29.0 nM 7.54 Cytotoxicity against mouse Ba/F3 EGFR-Del19/T790M/C797S cells assessed as cell g... 37269687
A-431 IC50 = 422.0 nM 6.38 Antiproliferative activity against human A-431 cells assessed as cell growth inh... 35810715
A-431 IC50 = 422.0 nM 6.38 Cytotoxicity against human A-431 cells assessed as cell growth inhibition incuba... 37269687
Epidermal growth factor receptor IC50 = 652.0 nM 6.19 Inhibition of wild type EGFR (unknown origin) using TK as substrate incubated fo... 35810715
Epidermal growth factor receptor IC50 = 651.7 nM 6.19 Inhibition of wild type EGFR (unknown origin) using TK as substrate incubated fo... 37269687

Literature References

PubMed DOI Target Context # Activities
35810715 10.1016/j.bmc.2022.116907 Epidermal growth factor receptor 3
37269687 10.1016/j.bmc.2023.117338 Epidermal growth factor receptor 3
35810715 10.1016/j.bmc.2022.116907 BaF3 1
35810715 10.1016/j.bmc.2022.116907 A-431 1
37269687 10.1016/j.bmc.2023.117338 Unchecked 1
37269687 10.1016/j.bmc.2023.117338 A-431 1

Data from ChEMBL 36 via Core Engine