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Compound Detail

CHEMBL5752119

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C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5752119
Phase Preclinical
Structure Type MOL
InChI Key MDHXIRVUKGSUFJ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
3.65
ALogP
6
HBA
2
HBD
116.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F2N5O3
MW 467.48
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 9.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.6 8.855 0.2 4
Epidermal growth factor receptor
CHEMBL203
 IC50 7.59 7.13 25.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.25 nM 9.6 Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... -
Tyrosine-protein kinase BTK IC50 = 0.25 nM 9.6 LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... -
Tyrosine-protein kinase BTK IC50 = 7.8 nM 8.11 Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... -
Tyrosine-protein kinase BTK IC50 = 7.8 nM 8.11 LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... -
Epidermal growth factor receptor IC50 = 25.6 nM 7.59 Human EGFR LanthaScreen Selectivity Assay: TR-FRET LanthaScreen assays were perf... -
Epidermal growth factor receptor IC50 = 25.6 nM 7.59 TR-FRET LanthaScreen Assay: EGFR: TR-FRET LanthaScreen assays were performed by ... -
Epidermal growth factor receptor IC50 = 214.0 nM 6.67 Human EGFR LanthaScreen Selectivity Assay: TR-FRET LanthaScreen assays were perf... -
Epidermal growth factor receptor IC50 = 214.0 nM 6.67 TR-FRET LanthaScreen Assay: EGFR: TR-FRET LanthaScreen assays were performed by ... -

Data from ChEMBL 36 via Core Engine