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Compound Detail

CHEMBL5206715

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

Basic Information

ChEMBL ID CHEMBL5206715
Phase Preclinical
Structure Type MOL
InChI Key VFCRMLIPZXPGDA-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

800.8
MW (Da)
5.12
ALogP
13
HBA
2
HBD
145.8
PSA (Ų)
0.18
QED
3
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H47BrN9O4PS
MW 800.76
Aromatic Rings 4
Heavy Atoms 51
NP-Likeness -1.13

Activity Summary

IC50 9 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 10.0 9.2086 0.1 7
BaF3
CHEMBL614524
 IC50 8.82 8.82 1.5 1
PC-9
CHEMBL614102
 IC50 7.18 7.18 66.7 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13820.0 ng.hr.mL-1 Mus musculus
AUC 33811.0 ng.hr.mL-1 Mus musculus
CL 40.0 mL.min-1.kg-1 Mus musculus
Cmax 8242.17 nM Mus musculus
F 48.9 % Mus musculus
T1/2 3.3 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.1 nM 10.0 Inhibition of EGFR del19/T790M mutant (unknown origin) 35413415
Epidermal growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of EGFR L858R/T790M mutant (unknown origin) 35413415
Epidermal growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of EGFR del19/T790M/C797S mutant (unknown origin) 35413415
Epidermal growth factor receptor IC50 = 0.3 nM 9.52 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) 35413415
Epidermal growth factor receptor IC50 = 0.9 nM 9.05 Inhibition of EGFR del19 mutant (unknown origin) 35413415
BaF3 IC50 = 1.526 nM 8.82 Antiproliferative activity against mouse BaF3 cells harboring del19/T790M/C797S ... 35413415
Epidermal growth factor receptor IC50 = 3.1 nM 8.51 Inhibition of EGFR L858R mutant (unknown origin) 35413415
Epidermal growth factor receptor IC50 = 10.4 nM 7.98 Inhibition of wild type EGFR (unknown origin) 35413415
PC-9 IC50 = 66.7 nM 7.18 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 8
35413415 10.1016/j.bmcl.2022.128729 ADMET 8
35413415 10.1016/j.bmcl.2022.128729 Unchecked 6
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