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Compound Detail

CHEMBL5891594

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C=CC(=O)Nc1cccc(Nc2nc(Nc3cccc(OC)c3)ncc2C(N)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5891594
Phase Preclinical
Structure Type MOL
InChI Key YQGWYHRINGUJLC-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
3.20
ALogP
7
HBA
4
HBD
131.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N6O3
MW 404.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.26

Activity Summary

IC50 7 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.26 6.9267 55.0 3
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 7.26 7.01 55.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ITK/TSK IC50 = 55.0 nM 7.26 Omnia Assay: ITK: This example describes continuous-read kinase assays to measur... -
Tyrosine-protein kinase ITK/TSK IC50 = 55.0 nM 7.26 Omnia Assay: ITK: This example describes continuous-read kinase assays to measur... -
Epidermal growth factor receptor IC50 = 55.0 nM 7.26 Omnia Assay: EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for pote... -
Tyrosine-protein kinase ITK/TSK IC50 = 55.0 nM 7.26 Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Epidermal growth factor receptor IC50 = 55.0 nM 7.26 Omnia Assay Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Tyrosine-protein kinase ITK/TSK IC50 = 550.0 nM 6.26 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Omnia Assay: Briefly, 10x stocks of EGFR-WT (PV3872) from Invitrogen and EGFR-T7... -

Data from ChEMBL 36 via Core Engine