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Compound Detail

CHEMBL2069623

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Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2069623
Phase Preclinical
Structure Type MOL
InChI Key AUMDBEHGJRZSOO-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

359.8
MW (Da)
2.99
ALogP
7
HBA
1
HBD
88.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18ClN5O2
MW 359.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.36

Activity Summary

IC50 11 meas. best 7.5
EC50 1 meas. best 8.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform epsilon
CHEMBL4937
 EC50 8.13 8.13 7.4 1
Casein kinase I isoform delta
CHEMBL2828
 IC50 7.5 6.42 32.0 5
Casein kinase I isoform epsilon
CHEMBL4937
 IC50 7.5 7.5 32.0 5
Casein kinase I isoform alpha
CHEMBL2793
 IC50 6.07 6.07 857.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 46.77 mL.min-1.g-1 Homo sapiens
CL 150.0 uL.min-1.(10^6cells)-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform epsilon EC50 = 7.4 nM 8.13 Inhibition of recombinant human full-length N-terminal GST-tagged CK1epsilon exp... 27784673
Casein kinase I isoform epsilon IC50 = 32.0 nM 7.5 Inhibition of CK1epsilon 22944772
Casein kinase I isoform epsilon IC50 = 32.0 nM 7.5 Inhibition of Casein kinase 1 epsilon 23106386
Casein kinase I isoform delta IC50 = 32.0 nM 7.5 Inhibition of human full length CK1delta1 (2 to 415 residues) using PLSRTLpSVASL... 28280261
Casein kinase I isoform epsilon IC50 = 32.0 nM 7.5 Inhibition of human full length polyhistidine-tagged CK1epsilon expressed in Esc... 28280261
Casein kinase I isoform epsilon IC50 = 32.0 nM 7.5 Inhibition of human CK1epsilon in presence of [gamma33P]-ATP 31400711
Casein kinase I isoform epsilon IC50 = 32.0 nM 7.5 Inhibition of CK1epsilon (unknown origin) 37204207
Casein kinase I isoform delta IC50 = 711.0 nM 6.15 Inhibition of CK1delta 22944772
Casein kinase I isoform delta IC50 = 711.0 nM 6.15 Inhibition of Casein kinase 1 delta 23106386
Casein kinase I isoform delta IC50 = 711.0 nM 6.15 Inhibition of human CK1delta in presence of [gamma33P]-ATP 31400711
Casein kinase I isoform delta IC50 = 711.0 nM 6.15 Inhibition of CK1delta (unknown origin) 37204207
Casein kinase I isoform alpha IC50 = 857.0 nM 6.07 Identification of CSNK1A1 Inhibitors: In order to identify inhibitors of CSNK1A1... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 7
- 10.6019/CHEMBL5303304 HEK-293T 7
27784673 10.1182/blood-2016-08-731240 Casein kinase I isoform epsilon 6
23106386 10.1021/jm301336n Casein kinase I isoform epsilon 5
23106386 10.1021/jm301336n Casein kinase I isoform delta 5
- 10.6019/CHEMBL5303304 U2OS 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL3301361 ADMET 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
28280261 10.1038/nrd.2016.266 Casein kinase I isoform delta 1
31400711 10.1016/j.ejmech.2019.111581 Casein kinase I isoform epsilon 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
28280261 10.1038/nrd.2016.266 Casein kinase I isoform epsilon 1
24900502 10.1021/ml300029a Plasma 1
- 10.6019/CHEMBL3301361 No relevant target 1
23106386 10.1021/jm301336n Unchecked 1
22944772 10.1016/j.ejmech.2012.08.007 Casein kinase I isoform epsilon 1
22944772 10.1016/j.ejmech.2012.08.007 Casein kinase I isoform delta 1
24900502 10.1021/ml300029a ADMET 1

Data from ChEMBL 36 via Core Engine