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Compound Detail

CHEMBL4071012

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C=CC(=O)NCCSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071012
Phase Preclinical
Structure Type MOL
InChI Key KIRCCODEAPBPMW-UHFFFAOYSA-N
3
Targets
8
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
5.42
ALogP
5
HBA
3
HBD
82.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22FN5OS
MW 459.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.35

Activity Summary

IC50 3 meas. best 8.8
Ki 3 meas. best 9.42
EC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 9.42 8.8133 0.4 3
Epidermal growth factor receptor
CHEMBL203
 IC50 8.8 8.2933 1.6 3
NCI-H1975
CHEMBL614348
 EC50 5.62 5.62 2400.0 1
A-431
CHEMBL614069
 EC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 0.38 nM 9.42 Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues... 28603991
Epidermal growth factor receptor IC50 = 1.6 nM 8.8 Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 re... 28603991
Epidermal growth factor receptor Ki = 1.6 nM 8.8 Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 re... 28603991
Epidermal growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues... 28603991
Epidermal growth factor receptor Ki = 6.0 nM 8.22 Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to ... 28603991
Epidermal growth factor receptor IC50 = 38.0 nM 7.42 Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to ... 28603991
NCI-H1975 EC50 = 2400.0 nM 5.62 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 28603991
A-431 EC50 = 12000.0 nM 4.92 Antiproliferative activity against human A431 cells harboring wild type EGFR ass... 28603991

Literature References

PubMed DOI Target Context # Activities
28603991 10.1021/acs.jmedchem.7b00316 Epidermal growth factor receptor 12
28603991 10.1021/acs.jmedchem.7b00316 NCI-H1975 1
28603991 10.1021/acs.jmedchem.7b00316 A-431 1

Data from ChEMBL 36 via Core Engine