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Compound Detail

CHEMBL4109796

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C=CC(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4109796
Phase Preclinical
Structure Type MOL
InChI Key MWNASUNUUFWMNK-GOSISDBHSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
4.04
ALogP
7
HBA
1
HBD
99.2
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N6O2
MW 440.51
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.74

Activity Summary

IC50 12 meas. best 9.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.17 9.17 0.7 2
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 8.81 8.81 1.6 4
Epidermal growth factor receptor
CHEMBL203
 IC50 7.73 7.73 18.8 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.52 5.52 3013.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 4.89 4.89 12980.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.67 nM 9.17 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase BTK IC50 = 0.67 nM 9.17 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 1.56 nM 8.81 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 1.56 nM 8.81 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 1.56 nM 8.81 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 1.56 nM 8.81 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Epidermal growth factor receptor IC50 = 18.75 nM 7.73 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Epidermal growth factor receptor IC50 = 18.75 nM 7.73 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase ITK/TSK IC50 = 3013.0 nM 5.52 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase ITK/TSK IC50 = 3013.0 nM 5.52 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase JAK3 IC50 = 12980.0 nM 4.89 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase JAK3 IC50 = 12980.0 nM 4.89 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -

Data from ChEMBL 36 via Core Engine