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Compound Detail

CHEMBL3912266

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C=CC(=O)N[C@H]1CC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3912266
Phase Preclinical
Structure Type MOL
InChI Key SSDFTYWIYVWCIE-WGSAOQKQSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
4.65
ALogP
7
HBA
2
HBD
108.0
PSA (Ų)
0.41
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 C26H26N6O2
MW 454.53
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.78

Activity Summary

IC50 10 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 9.06 9.06 0.9 4
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.88 8.88 1.3 2
Epidermal growth factor receptor
CHEMBL203
 IC50 7.35 7.35 44.5 2
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 5.71 5.71 1954.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Lck IC50 = 0.88 nM 9.06 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 0.88 nM 9.06 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase Lck IC50 = 0.88 nM 9.06 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase Lck IC50 = 0.88 nM 9.06 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase BTK IC50 = 1.31 nM 8.88 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase BTK IC50 = 1.31 nM 8.88 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Epidermal growth factor receptor IC50 = 44.5 nM 7.35 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Epidermal growth factor receptor IC50 = 44.5 nM 7.35 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -
Tyrosine-protein kinase ITK/TSK IC50 = 1954.0 nM 5.71 HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... -
Tyrosine-protein kinase ITK/TSK IC50 = 1954.0 nM 5.71 In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... -

Data from ChEMBL 36 via Core Engine