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Compound Detail

CHEMBL5073598

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Cc1nc(NCc2c(F)cccc2F)c2c(-c3ccnc(N)n3)c[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5073598
Phase Preclinical
Structure Type MOL
InChI Key HAPIHWIYVZOFQR-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
3.20
ALogP
6
HBA
3
HBD
105.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15F2N7
MW 367.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.06

Activity Summary

IC50 7 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.1 6.9267 8.0 3
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
 IC50 8.0 8.0 10.0 1
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.7 7.7 20.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 7.7 7.5 20.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 8.0 nM 8.1 Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hun... 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 10.0 nM 8.0 Inhibition of DYRK1A (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1B IC50 = 10.0 nM 8.0 Inhibition of DYRK1B (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 20.0 nM 7.7 Inhibition of DYRK2 (unknown origin) by TR FRET assay 34143631
Dual specificity protein kinase CLK1 IC50 = 20.0 nM 7.7 Inhibition of CLK (unknown origin) by TR FRET assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 50.0 nM 7.3 Inhibition of DYRK2 (unknown origin) by ADP hunter plus assay 34143631
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 21000.0 nM 4.68 Inhibition of DYRK1A expressed in human U2OS cells assessed as reduction in auto... 34143631

Literature References

PubMed DOI Target Context # Activities
34143631 10.1021/acs.jmedchem.1c00024 ADMET 4
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 3
34143631 10.1021/acs.jmedchem.1c00024 Voltage-gated inwardly rectifying potassium channel KCNH2 3
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity tyrosine-phosphorylation-regulated kinase 2 2
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34143631 10.1021/acs.jmedchem.1c00024 Cyclin-dependent kinase 9 1
34143631 10.1021/acs.jmedchem.1c00024 Dual specificity protein kinase CLK1 1

Data from ChEMBL 36 via Core Engine