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Compound Detail

CHEMBL4515196

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CCOc1ccc(-c2nc(/C(N)=N/O)c3[nH]c(=O)n(-c4ccccc4OC)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4515196
Phase Preclinical
Structure Type MOL
InChI Key KATIPPFBJHLCIT-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

420.4
MW (Da)
2.28
ALogP
8
HBA
3
HBD
140.6
PSA (Ų)
0.19
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N6O4
MW 420.43
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

IC50 8 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.43 6.182 370.0 5
CL1-0
CHEMBL4483232
 IC50 6.41 6.41 390.0 1
CL97
CHEMBL4513122
 IC50 6.33 6.33 470.0 1
NCI-H1975
CHEMBL614348
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 370.0 nM 6.43 Antiproliferative activity against human CL141 cells harboring wild-type EGFR in... 31376567
CL1-0 IC50 = 390.0 nM 6.41 Antiproliferative activity against human CL1-0 cells harboring wild-type EGFR in... 31376567
Unchecked IC50 = 440.0 nM 6.36 Antiproliferative activity against human CL25 cells harboring mutated EGFR incub... 31376567
Unchecked IC50 = 460.0 nM 6.34 Antiproliferative activity against human CL1-5 cells harboring wild-type EGFR in... 31376567
CL97 IC50 = 470.0 nM 6.33 Antiproliferative activity against human CL97 cells harboring mutated EGFR incub... 31376567
Unchecked IC50 = 480.0 nM 6.32 Antiproliferative activity against human CL152 cells harboring wild-type EGFR in... 31376567
NCI-H1975 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human NCI-H1975 cells incubated for 48 hrs by... 31376567
Unchecked IC50 = 3470.0 nM 5.46 Antiproliferative activity against human CL83 cells harboring wild-type EGFR inc... 31376567

Literature References

PubMed DOI Target Context # Activities
31376567 10.1016/j.ejmech.2019.07.054 Unchecked 14
31376567 10.1016/j.ejmech.2019.07.054 Cellular tumor antigen p53 12
31376567 10.1016/j.ejmech.2019.07.054 Ribosomal protein S6 kinase beta-1 8
31376567 10.1016/j.ejmech.2019.07.054 Serine/threonine-protein kinase AKT 8
31376567 10.1016/j.ejmech.2019.07.054 ADMET 5
31376567 10.1016/j.ejmech.2019.07.054 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 4
31376567 10.1016/j.ejmech.2019.07.054 Mitogen-activated protein kinase 14 4
31376567 10.1016/j.ejmech.2019.07.054 Proto-oncogene tyrosine-protein kinase Src 4
31376567 10.1016/j.ejmech.2019.07.054 Nitric oxide synthase 3 4
31376567 10.1016/j.ejmech.2019.07.054 Tyrosine-protein kinase Fyn 4
31376567 10.1016/j.ejmech.2019.07.054 Tyrosine-protein kinase Yes 4
31376567 10.1016/j.ejmech.2019.07.054 Tyrosine-protein kinase Lck 4
31376567 10.1016/j.ejmech.2019.07.054 Tyrosine-protein kinase Fgr 4
31376567 10.1016/j.ejmech.2019.07.054 Cyclin-dependent kinase inhibitor 1B 4
31376567 10.1016/j.ejmech.2019.07.054 RPS6KA1/RPS6KA2/RPS6KA3 4
31376567 10.1016/j.ejmech.2019.07.054 NCI-H1975 4
31376567 10.1016/j.ejmech.2019.07.054 Tyrosine-protein kinase HCK 4
31376567 10.1016/j.ejmech.2019.07.054 Protein-tyrosine kinase 2-beta 4
31376567 10.1016/j.ejmech.2019.07.054 c-Jun N-terminal kinase, JNK 4
31376567 10.1016/j.ejmech.2019.07.054 Transcription factor Jun 4

Data from ChEMBL 36 via Core Engine