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Compound Detail

CHEMBL5842396

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N#CN1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5842396
Phase Preclinical
Structure Type MOL
InChI Key HVZJCIZSFTWSMN-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
3.14
ALogP
7
HBA
2
HBD
123.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O2
MW 402.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

IC50 8 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.43 8.92 0.4 6
Epidermal growth factor receptor
CHEMBL203
 IC50 5.77 5.77 1710.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.37 nM 9.43 Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... -
Tyrosine-protein kinase BTK IC50 = 0.37 nM 9.43 LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... -
Tyrosine-protein kinase BTK IC50 = 1.4 nM 8.85 Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... -
Tyrosine-protein kinase BTK IC50 = 1.4 nM 8.85 LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... -
Tyrosine-protein kinase BTK IC50 = 3.3 nM 8.48 Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... -
Tyrosine-protein kinase BTK IC50 = 3.3 nM 8.48 LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... -
Epidermal growth factor receptor IC50 = 1710.0 nM 5.77 Human EGFR LanthaScreen Selectivity Assay: TR-FRET LanthaScreen assays were perf... -
Epidermal growth factor receptor IC50 = 1710.0 nM 5.77 TR-FRET LanthaScreen Assay: EGFR: TR-FRET LanthaScreen assays were performed by ... -

Data from ChEMBL 36 via Core Engine