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Compound Detail

CHEMBL5781806

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C=CC(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5781806
Phase Preclinical
Structure Type MOL
InChI Key UAMMCWFAUDYUPP-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
3.72
ALogP
5
HBA
2
HBD
79.8
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N5O
MW 331.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.59

Activity Summary

IC50 13 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 6
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.26 6.9267 55.0 3
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.26 6.26 550.0 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.26 6.26 550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 55.0 nM 7.26 Omnia Assay: EGFR (WT) and EGFR (T790M/L858R): The Omnia Assay Protocol for pote... -
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 JAK3 IC50 = 55.0 nM 7.26 Omnia Assay: JAK3: The Omnia Assay Protocol for potency assessment against JAK3 ... -
Epidermal growth factor receptor 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 JAK3 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: ITK: This example describes continuous-read kinase assays to measur... -
Tyrosine-protein kinase BTK IC50 = 550.0 nM 6.26 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 Protocol : Briefly, 10× stocks of EGFR-WT (PV3872) from Invitrogen a... -
Tyrosine-protein kinase BTK IC50 = 550.0 nM 6.26 Omnia Assay Protocol for Potency Assessment Against BTK: Briefly, 10× stocks of ... -
Epidermal growth factor receptor 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... -
Tyrosine-protein kinase JAK3 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