Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5195167

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3[C@H]3CC[C@H](O)CC3)ccn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195167
Phase Preclinical
Structure Type MOL
InChI Key VSADFXZBXNTHOQ-IYARVYRRSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
2.98
ALogP
6
HBA
2
HBD
101.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6O2
MW 416.49
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.53

Activity Summary

IC50 10 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.8 7.3 1.6 8
Unchecked
CHEMBL612545
 IC50 7.92 7.62 12.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.6 nM 8.8 Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... -
Epidermal growth factor receptor IC50 = 4.0 nM 8.4 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -
Unchecked IC50 = 12.0 nM 7.92 Antiproliferative against in mouse Ba/F3 EGFR-Del19/T790M/C797S cells 34323489
Epidermal growth factor receptor IC50 = 12.0 nM 7.92 Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 40.1 nM 7.4 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -
Epidermal growth factor receptor IC50 = 48.2 nM 7.32 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
Unchecked IC50 = 48.2 nM 7.32 Antiproliferative against in mouse Ba/F3 EGFR-T790M/C797S/L858R cells 34323489
Epidermal growth factor receptor IC50 = 407.0 nM 6.39 Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... -
Epidermal growth factor receptor IC50 = 540.0 nM 6.27 Inhibition of wild type EGFR (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 1248.0 nM 5.9 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -

Literature References

PubMed DOI Target Context # Activities
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 3
34323489 10.1021/acs.jmedchem.1c00876 Unchecked 2

Data from ChEMBL 36 via Core Engine