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Compound Detail

CHEMBL4214567

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O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214567
Phase Preclinical
Structure Type MOL
InChI Key YTUFHOKUFOQRDF-UHFFFAOYSA-N
4
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
3.32
ALogP
5
HBA
2
HBD
82.5
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14FN3O3S
MW 383.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.38

Activity Summary

IC50 16 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 8.7 8.7 2.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 8.52 7.6446 3.0 13
BaF3
CHEMBL614524
 IC50 6.66 6.66 221.0 1
A-431
CHEMBL614069
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 2.0 nM 8.7 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 35728507
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of EGFR L858R/T790M mutant (unknown origin) 29136465
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of human EGFR L858R/T790M mutant (696 to 1022 residues) expressed in ... 31274316
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of human GST-fused EGFR T790M/C797S double mutant expressed in Sf9 in... 35312319
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of EGFR L858R/T790M double mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of human GST-tagged EGFR L858R/T790M mutant expressed in Sf9 insect c... 33243531
Epidermal growth factor receptor IC50 = 3.0 nM 8.52 Inhibition of human EGFR T790M mutant (696 to 1022 residues) expressed in insect... 32066011
Epidermal growth factor receptor IC50 = 3.3 nM 8.48 Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in i... 35378251
Epidermal growth factor receptor IC50 = 6.0 nM 8.22 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) phosphorylation exp... 36178776
Epidermal growth factor receptor IC50 = 13.0 nM 7.89 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in... 36417820
Epidermal growth factor receptor IC50 = 73.1 nM 7.14 Inhibition of human C-terminal His-tagged and N-terminal GST-tagged EGFR L858R/T... 31298540
BaF3 IC50 = 221.0 nM 6.66 Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M d... 35378251
Epidermal growth factor receptor IC50 = 460.0 nM 6.34 Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed... 36178776
A-431 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human A-431 cells expressing wild type EGFR a... 35728507
Epidermal growth factor receptor IC50 = 4300.0 nM 5.37 Inhibition of human wild type EGFR expressed in Sf9 insect cells using ATP as su... 33243531
Epidermal growth factor receptor IC50 = 15000.0 nM 4.82 Displacement of sapitinib-BODIPY tracer from C-terminal NanoLuc-fused full lengt... 34668706

Literature References

PubMed DOI Target Context # Activities
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
33243531 10.1016/j.ejmech.2020.112995 Epidermal growth factor receptor 2
35378251 10.1016/j.bmcl.2022.128718 BaF3 2
36178776 10.1021/acs.jmedchem.2c00893 ADMET 2
36178776 10.1021/acs.jmedchem.2c00893 Epidermal growth factor receptor 2
31298540 10.1021/acs.jmedchem.9b00576 Epidermal growth factor receptor 2
31274316 10.1021/acs.jmedchem.9b00089 Epidermal growth factor receptor 1
31223440 10.1021/acsmedchemlett.8b00564 Epidermal growth factor receptor 1
35312319 10.1021/acs.jmedchem.2c00073 Epidermal growth factor receptor 1
29136465 10.1021/acs.jmedchem.7b01310 Epidermal growth factor receptor 1
34323489 10.1021/acs.jmedchem.1c00876 Unchecked 1
35378251 10.1016/j.bmcl.2022.128718 Epidermal growth factor receptor 1
31223440 10.1021/acsmedchemlett.8b00564 BaF3 1
34668706 10.1021/acs.jmedchem.1c00848 Epidermal growth factor receptor 1
32066011 10.1016/j.ejmech.2020.112122 Epidermal growth factor receptor 1
35728507 10.1016/j.ejmech.2022.114533 NCI-H1975 1
35728507 10.1016/j.ejmech.2022.114533 A-431 1
30429956 10.1021/acsmedchemlett.8b00373 BaF3 1

Data from ChEMBL 36 via Core Engine