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Compound Detail

CHEMBL3982014

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Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCN(C(=O)/C=C/CN2CCOCC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3982014
Phase Preclinical
Structure Type MOL
InChI Key NIKYELXINWPOQX-QPJJXVBHSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
3.92
ALogP
9
HBA
1
HBD
111.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N7O3
MW 539.64
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.01

Activity Summary

IC50 10 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.39 8.39 4.1 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.01 7.01 98.6 4
Epidermal growth factor receptor
CHEMBL203
 IC50 6.52 6.52 303.6 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.1 5.1 7993.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 4.07 nM 8.39 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase BTK IC50 = 4.07 nM 8.39 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 98.59 nM 7.01 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 98.59 nM 7.01 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 98.59 nM 7.01 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 98.59 nM 7.01 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Epidermal growth factor receptor IC50 = 303.6 nM 6.52 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Epidermal growth factor receptor IC50 = 303.6 nM 6.52 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase ITK/TSK IC50 = 7993.0 nM 5.1 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase ITK/TSK IC50 = 7993.0 nM 5.1 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -

Data from ChEMBL 36 via Core Engine