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Compound Detail

CHEMBL3921017

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C=CC(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3921017
Phase Preclinical
Structure Type MOL
InChI Key ZFHREWWRBHSDLZ-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.51
ALogP
7
HBA
1
HBD
99.2
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 C23H22N6O2
MW 414.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.90

Activity Summary

IC50 12 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.8 8.8 1.6 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.18 8.18 6.6 4
Epidermal growth factor receptor
CHEMBL203
 IC50 7.55 7.55 28.2 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.27 6.27 534.6 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.22 5.22 5997.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 1.58 nM 8.8 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase BTK IC50 = 1.58 nM 8.8 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 6.62 nM 8.18 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 6.62 nM 8.18 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 6.62 nM 8.18 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 6.62 nM 8.18 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Epidermal growth factor receptor IC50 = 28.22 nM 7.55 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Epidermal growth factor receptor IC50 = 28.22 nM 7.55 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase ITK/TSK IC50 = 534.6 nM 6.27 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase ITK/TSK IC50 = 534.6 nM 6.27 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase JAK3 IC50 = 5997.0 nM 5.22 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase JAK3 IC50 = 5997.0 nM 5.22 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -

Data from ChEMBL 36 via Core Engine