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Compound Detail

CHEMBL4098072

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C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4098072
Phase Preclinical
Structure Type MOL
InChI Key KCECKKYASSKRNU-UHFFFAOYSA-N
5
Targets
32
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.88
ALogP
6
HBA
3
HBD
91.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22FN5O2S
MW 475.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.37

Activity Summary

IC50 19 meas. best 9.59
Ki 9 meas. best 10.0
EC50 4 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 10.0 8.0725 0.1 8
Epidermal growth factor receptor
CHEMBL203
 IC50 9.59 7.595 0.3 10
Unchecked
CHEMBL612545
 IC50 9.57 9.57 0.3 1
BaF3
CHEMBL614524
 EC50 9.29 8.5133 0.5 3
BaF3
CHEMBL614524
 IC50 8.64 7.2413 2.3 8
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 Ki 6.85 6.85 142.0 1
A-431
CHEMBL614069
 EC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 0.1 nM 10.0 Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues... 28603991
Epidermal growth factor receptor IC50 = 0.26 nM 9.59 Inhibition of human EGFR L858R mutant expressed in Sf9 insect cells in presence ... 34668706
Unchecked IC50 = 0.27 nM 9.57 Inhibition of human EGFR L858R/T790M double mutant expressed in Sf9 insect cells... 34668706
Epidermal growth factor receptor Ki = 0.35 nM 9.46 Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 re... 28603991
BaF3 EC50 = 0.51 nM 9.29 Antiproliferative activity against mouse BAF3 cells harboring EGFR L858R mutant ... 36518696
Epidermal growth factor receptor Ki = 1.2 nM 8.92 Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to ... 28603991
Epidermal growth factor receptor Ki = 1.27 nM 8.9 Binding affinity to EGFR L858R mutant (unknown origin) assessed as apparent inhi... 38134304
BaF3 IC50 = 2.3 nM 8.64 Antiproliferative activity against mouse BaF3 cells expressing wild type EGFR in... 34668706
BaF3 EC50 = 2.7 nM 8.57 Antiproliferative activity against mouse BAF3 cells harboring HER2 wild type aft... 36518696
Epidermal growth factor receptor IC50 = 2.7 nM 8.57 Inhibition of wild type EGFR (unknown origin) preincubated for 5 mins followed b... 38134304
BaF3 IC50 = 3.0 nM 8.52 Antiproliferative activity against mouse BaF3 cells expressing EGFR L858R/T790M ... 34668706
Epidermal growth factor receptor IC50 = 6.5 nM 8.19 Inhibition of wild type human EGFR expressed in Sf9 insect cells in presence of ... 34668706
Epidermal growth factor receptor IC50 = 6.5 nM 8.19 Inhibition of recombinant human wild type EGFR 36417820
BaF3 IC50 = 20.0 nM 7.7 Antiproliferative activity against mouse BaF3 cells expressing wild type EGFR in... 34668706
BaF3 IC50 = 20.0 nM 7.7 Cytotoxicity against mouse BaF3 cells harboring wild type EGFR assessed as reduc... 36417820
BaF3 EC50 = 21.0 nM 7.68 Antiproliferative activity against mouse BAF3 cells harboring EGFR L858R/T790M m... 36518696
BaF3 IC50 = 22.0 nM 7.66 Antiproliferative activity against mouse BaF3 cells expressing EGFR L858R/T790M ... 34668706
Epidermal growth factor receptor IC50 = 90.0 nM 7.05 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 90.0 nM 7.05 Inhibition of human EGFR L858R/T790M/C797S mutant using poly[Glu:Tyr] (4:1) as s... 32243152
Epidermal growth factor receptor IC50 = 90.0 nM 7.05 Inhibition of human EGFR T790M/C797S/L858R triple mutant preincubated for 20 min... 28603991

Literature References

PubMed DOI Target Context # Activities
28603991 10.1021/acs.jmedchem.7b00316 Epidermal growth factor receptor 14
34668706 10.1021/acs.jmedchem.1c00848 BaF3 8
36518696 10.1021/acsmedchemlett.2c00213 Epidermal growth factor receptor 7
38134304 10.1021/acs.jmedchem.3c01502 Epidermal growth factor receptor 7
36518696 10.1021/acsmedchemlett.2c00213 Receptor tyrosine-protein kinase erbB-2 4
34668706 10.1021/acs.jmedchem.1c00848 Epidermal growth factor receptor 4
36518696 10.1021/acsmedchemlett.2c00213 BaF3 3
32243152 10.1021/acs.jmedchem.0c00200 Epidermal growth factor receptor 2
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 2
36417820 10.1016/j.ejmech.2022.114900 Epidermal growth factor receptor 2
36417820 10.1016/j.ejmech.2022.114900 BaF3 2
28603991 10.1021/acs.jmedchem.7b00316 NCI-H1975 1
28603991 10.1021/acs.jmedchem.7b00316 A-431 1
28603991 10.1021/acs.jmedchem.7b00316 Liver 1
34668706 10.1021/acs.jmedchem.1c00848 Unchecked 1
38134304 10.1021/acs.jmedchem.3c01502 Unchecked 1

Data from ChEMBL 36 via Core Engine