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Compound Detail

CHEMBL4460561

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Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4460561
Phase Preclinical
Structure Type MOL
InChI Key HQAFQRVIFUNAKT-UHFFFAOYSA-N
7
Targets
13
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
2.30
ALogP
6
HBA
2
HBD
95.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N6
MW 280.34
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.92

Activity Summary

IC50 13 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 2
CHEMBL4376
 IC50 8.52 8.52 3.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.15 7.78 7.0 4
Dual specificity protein kinase CLK1
CHEMBL4224
 IC50 7.68 7.68 21.0 1
SK-N-MC
CHEMBL614163
 IC50 7.11 6.565 77.0 2
A2780
CHEMBL614004
 IC50 6.9 6.355 126.0 2
C-33-A
CHEMBL2366313
 IC50 6.8 6.395 157.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.67 5.67 2149.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 226.0 mL.min-1.kg-1 Mus musculus
F 39.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 2 IC50 = 3.0 nM 8.52 Inhibition of DYRK2 (unknown origin) using Ulight-MBP as substrate and ATP as co... 33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 7.0 nM 8.15 Inhibition of DYRK1A (unknown origin) by ADP assay 31404862
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 11.0 nM 7.96 Inhibition of DYRK1A (unknown origin) by TR-FRET assay 31404862
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 11.0 nM 7.96 Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as c... 33975430
Dual specificity protein kinase CLK1 IC50 = 21.0 nM 7.68 Inhibition of CLK1 (unknown origin) by TR-FRET assay 31404862
SK-N-MC IC50 = 77.0 nM 7.11 Antiproliferative activity against human SK-N-MC cells assessed as reduction in ... 33975430
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 90.0 nM 7.05 Inhibition of wild type full length DYRK1A (unknown origin) in human U2OS cells ... 33975430
A2780 IC50 = 126.0 nM 6.9 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 33975430
C-33-A IC50 = 157.0 nM 6.8 Antiproliferative activity against human C-33-A cells assessed as reduction in c... 33975430
SK-N-MC IC50 = 958.0 nM 6.02 Antiproliferative activity against human SK-N-MC cells assessed as reduction in ... 33975430
C-33-A IC50 = 1022.0 nM 5.99 Antiproliferative activity against human C-33-A cells assessed as reduction in c... 33975430
A2780 IC50 = 1539.0 nM 5.81 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 33975430
Cyclin-dependent kinase 9 IC50 = 2149.0 nM 5.67 Inhibition of CDK9 (unknown origin) using Ulight-MBP as substrate and ATP as co-... 33975430

Literature References

PubMed DOI Target Context # Activities
33975430 10.1021/acs.jmedchem.1c00023 A2780 22
33975430 10.1021/acs.jmedchem.1c00023 RS4-11 8
33975430 10.1021/acs.jmedchem.1c00023 ADMET 7
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 3
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity protein kinase CLK1 2
33975430 10.1021/acs.jmedchem.1c00023 C-33-A 2
33975430 10.1021/acs.jmedchem.1c00023 SK-N-MC 2
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity protein kinase CLK4 2
31404862 10.1016/j.ejmech.2019.111569 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 2
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity tyrosine-phosphorylation-regulated kinase 2 2
33975430 10.1021/acs.jmedchem.1c00023 Dual specificity protein kinase CLK2 2
33975430 10.1021/acs.jmedchem.1c00023 Casein kinase I isoform gamma-1 1
33975430 10.1021/acs.jmedchem.1c00023 Ribosomal protein S6 kinase alpha-4 1
33975430 10.1021/acs.jmedchem.1c00023 Voltage-gated inwardly rectifying potassium channel KCNH2 1
33975430 10.1021/acs.jmedchem.1c00023 Cyclin-dependent kinase 9 1
33975430 10.1021/acs.jmedchem.1c00023 Homeodomain-interacting protein kinase 1 1
31404862 10.1016/j.ejmech.2019.111569 Mus musculus 1
31404862 10.1016/j.ejmech.2019.111569 Dual specificity protein kinase CLK1 1

Data from ChEMBL 36 via Core Engine