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Compound Detail

CHEMBL215919

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CC[C@H](CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215919
Phase Preclinical
Structure Type MOL
InChI Key LWANFAFTTOKZAX-QGZVFWFLSA-N
11
Targets
16
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.40
ALogP
8
HBA
3
HBD
100.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N7O
MW 417.52
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.10

Activity Summary

IC50 16 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform alpha
CHEMBL2793
 IC50 7.85 7.85 14.0 1
Unchecked
CHEMBL612545
 IC50 7.85 7.365 14.0 4
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.1 6.885 80.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.03 7.03 93.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.66 6.045 220.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 6.54 6.54 290.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.08 6.08 822.0 1
Glycogen synthase kinase-3
CHEMBL2366565
 IC50 5.39 5.39 4100.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.1 5.1 8000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.76 4.76 17200.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.76 4.76 17200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14.0 nM 7.85 Inhibition of pig brain CK1 18698753
Casein kinase I isoform alpha IC50 = 14.0 nM 7.85 Inhibition of CK1 using KRRRALS(p)VASLPGL as substrate after 40 mins by scintill... 22944772
Unchecked IC50 = 14.0 nM 7.85 Inhibition of porcine brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrat... 23218601
Unchecked IC50 = 80.0 nM 7.1 Inhibition of human recombinant CDK5/p25 by scintillation method 18698753
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 80.0 nM 7.1 Inhibition of recombinant human CDK5/p25 after 30 mins by scintillation counting 23218601
Cyclin-dependent kinase 2/cyclin E1 IC50 = 93.0 nM 7.03 Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus... 30234987
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 215.0 nM 6.67 Inhibition of GST-tagged CDK5/p25 (unknown origin) expressed in Baculovirus infe... 30234987
Unchecked IC50 = 220.0 nM 6.66 Inhibition of starfish oocyte CDK1/cyclin B by scintillation method 18698753
Cyclin-dependent kinase 1/cyclin B1 IC50 = 220.0 nM 6.66 Inhibition of CDK2/cyclin B (unknown origin) after 30 mins by scintillation coun... 23218601
CDK2/Cyclin A2 IC50 = 290.0 nM 6.54 Inhibition of GST-tagged CDK2/cyclin A2 (unknown origin) expressed in Escherichi... 30234987
CDK7/Cyclin H/MNAT1 IC50 = 822.0 nM 6.08 Inhibition of GST-tagged CDK7/cyclinH/MAT1 (unknown origin) expressed in Baculov... 30234987
Cyclin-dependent kinase 1/cyclin B1 IC50 = 3700.0 nM 5.43 Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru... 30234987
Glycogen synthase kinase-3 IC50 = 4100.0 nM 5.39 Inhibition of pig brain GSK3alpha/beta 18698753
CDK9/cyclin T1 IC50 = 8000.0 nM 5.1 Inhibition of GST-tagged CDK9/CyclinT1 (unknown origin) expressed in Baculovirus... 30234987
SH-SY5Y IC50 = 17200.0 nM 4.76 Antiproliferative activity against human SH-SY5Y cells assessed as survival afte... 18698753
NON-PROTEIN TARGET IC50 = 17200.0 nM 4.76 Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTS assay 23218601

Literature References

PubMed DOI Target Context # Activities
18698753 10.1021/jm800109e Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30234987 10.1021/acs.jmedchem.8b00049 HCT-116 1
30234987 10.1021/acs.jmedchem.8b00049 CDK9/cyclin T1 1
30234987 10.1021/acs.jmedchem.8b00049 CDK7/Cyclin H/MNAT1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 5/CDK5 activator 1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 4/cyclin D1 1
30234987 10.1021/acs.jmedchem.8b00049 CDK2/Cyclin A2 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 2/cyclin E1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 1/cyclin B1 1
23218601 10.1016/j.bmcl.2012.10.141 Cyclin-dependent kinase 5/CDK5 activator 1 1
23218601 10.1016/j.bmcl.2012.10.141 Unchecked 1
23218601 10.1016/j.bmcl.2012.10.141 NON-PROTEIN TARGET 1
23218601 10.1016/j.bmcl.2012.10.141 Cyclin-dependent kinase 1/cyclin B1 1
22944772 10.1016/j.ejmech.2012.08.007 Casein kinase I isoform alpha 1
18698753 10.1021/jm800109e Casein kinase I isoform alpha 1
18698753 10.1021/jm800109e HEK293 1
18698753 10.1021/jm800109e SH-SY5Y 1

Data from ChEMBL 36 via Core Engine