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Compound Detail

CHEMBL3894938

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C=CC(=O)NCCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3894938
Phase Preclinical
Structure Type MOL
InChI Key ZAZQUFKQXMNBTJ-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.17
ALogP
7
HBA
2
HBD
108.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N6O2
MW 400.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.96

Activity Summary

IC50 12 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.49 9.49 0.3 2
Epidermal growth factor receptor
CHEMBL203
 IC50 7.15 7.15 70.5 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 6.68 6.68 208.0 4
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.08 6.08 830.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.48 5.48 3306.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.32 nM 9.49 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase BTK IC50 = 0.32 nM 9.49 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Epidermal growth factor receptor IC50 = 70.49 nM 7.15 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Epidermal growth factor receptor IC50 = 70.49 nM 7.15 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 208.0 nM 6.68 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 208.0 nM 6.68 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 208.0 nM 6.68 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 208.0 nM 6.68 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase ITK/TSK IC50 = 830.0 nM 6.08 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase ITK/TSK IC50 = 830.0 nM 6.08 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase JAK3 IC50 = 3306.0 nM 5.48 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase JAK3 IC50 = 3306.0 nM 5.48 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -

Data from ChEMBL 36 via Core Engine