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Compound Detail

CHEMBL5188399

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C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccc(NC(=O)c4c(F)ccc(O)c4CN4C(=O)c5ccccc5C4=O)c3)ccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188399
Phase Preclinical
Structure Type MOL
InChI Key KTEDETIDNJUQIZ-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

769.8
MW (Da)
7.63
ALogP
10
HBA
5
HBD
178.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H32FN7O6S
MW 769.81
Aromatic Rings 6
Heavy Atoms 56
NP-Likeness -1.19

Activity Summary

IC50 10 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.82 8.82 1.5 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.7 7.3775 2.0 4
BaF3
CHEMBL614524
 IC50 5.96 5.622 1100.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.5 nM 8.82 Inhibition of human EGFR L858R/T790M double mutant expressed in Sf9 insect cells... 34668706
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of human EGFR L858R mutant expressed in Sf9 insect cells in presence ... 34668706
Epidermal growth factor receptor IC50 = 4.9 nM 8.31 Inhibition of human EGFR L858R/T790M/C797S mutant expressed in Sf9 insect cells ... 34668706
Epidermal growth factor receptor IC50 = 47.0 nM 7.33 Inhibition of wild type human EGFR expressed in Sf9 insect cells in presence of ... 34668706
BaF3 IC50 = 1100.0 nM 5.96 Antiproliferative activity against mouse BaF3 cells expressing EGFR L858R mutant... 34668706
BaF3 IC50 = 1200.0 nM 5.92 Antiproliferative activity against mouse BaF3 cells expressing EGFR L858R mutant... 34668706
BaF3 IC50 = 3600.0 nM 5.44 Antiproliferative activity against mouse BaF3 cells expressing EGFR L858R/T790M ... 34668706
BaF3 IC50 = 3700.0 nM 5.43 Antiproliferative activity against mouse BaF3 cells expressing wild type EGFR in... 34668706
BaF3 IC50 = 4400.0 nM 5.36 Antiproliferative activity against mouse BaF3 cells expressing EGFR L858R/T790M ... 34668706
Epidermal growth factor receptor IC50 = 6700.0 nM 5.17 Displacement of sapitinib-BODIPY tracer from C-terminal NanoLuc-fused full lengt... 34668706

Literature References

PubMed DOI Target Context # Activities
34668706 10.1021/acs.jmedchem.1c00848 BaF3 8
34668706 10.1021/acs.jmedchem.1c00848 Epidermal growth factor receptor 4
34668706 10.1021/acs.jmedchem.1c00848 Unchecked 2
34668706 10.1021/acs.jmedchem.1c00848 ADMET 1
34668706 10.1021/acs.jmedchem.1c00848 TGF-beta receptor type-2 1
34668706 10.1021/acs.jmedchem.1c00848 Receptor tyrosine-protein kinase erbB-4 1
34668706 10.1021/acs.jmedchem.1c00848 Mitogen-activated protein kinase kinase kinase kinase 5 1
34668706 10.1021/acs.jmedchem.1c00848 Misshapen-like kinase 1 1
34668706 10.1021/acs.jmedchem.1c00848 Activated CDC42 kinase 1 1
34668706 10.1021/acs.jmedchem.1c00848 Receptor tyrosine-protein kinase erbB-2 1
34668706 10.1021/acs.jmedchem.1c00848 Serine/threonine-protein kinase 3 1

Data from ChEMBL 36 via Core Engine