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Compound Detail

CHEMBL482193

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CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482193
Phase Preclinical
Structure Type MOL
InChI Key SQUNOCMDMIQIQK-OAHLLOKOSA-N
13
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
3.04
ALogP
7
HBA
3
HBD
87.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H26N6O
MW 354.46
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.04

Activity Summary

IC50 24 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.58 7.475 26.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.4 7.4 40.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.4 7.385 40.0 2
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.37 7.23 43.0 3
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 7.37 6.835 43.0 2
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.37 7.37 43.0 3
Unchecked
CHEMBL612545
 IC50 7.37 6.8175 43.0 4
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 5.89 5.89 1300.0 1
HCT-116
CHEMBL394
 IC50 5.62 5.62 2400.0 1
MDA-MB-231
CHEMBL400
 IC50 5.62 5.62 2400.0 1
Huh-7
CHEMBL614039
 IC50 5.62 5.62 2400.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.62 5.595 2400.0 2
HEK293
CHEMBL614818
 IC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 26.0 nM 7.58 Inhibition of recombinant human CDK2/cyclin E after 30 mins in presence of [gamm... 30639897
Cyclin-dependent kinase 2 IC50 = 40.0 nM 7.4 Inhibition of human recombinant CDK2/cyclin A expressed in baculovirus-infected ... 19128055
CDK2/Cyclin A2 IC50 = 40.0 nM 7.4 Inhibition of recombinant human CDK2/cyclin A after 30 mins in presence of [gamm... 30639897
CDK9/cyclin T1 IC50 = 43.0 nM 7.37 Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus-infected ... 19128055
Unchecked IC50 = 43.0 nM 7.37 Inhibition of starfish oocytes CDK1/cyclin B using histone H1 and [gamma-33P]ATP... 29046238
CDK2/Cyclin A2 IC50 = 43.0 nM 7.37 Inhibition of human recombinant CDK2/cyclin A using histone H1 and [gamma-33P]AT... 29046238
Cyclin-dependent kinase 2/cyclin E1 IC50 = 43.0 nM 7.37 Inhibition of human recombinant CDK2/cyclinE using histone H1 and [gamma-33P]ATP... 29046238
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 43.0 nM 7.37 Inhibition of human recombinant CDK5/p25 using histone H1 and [gamma-33P]ATP inc... 29046238
Cyclin-dependent kinase 7/ cyclin H IC50 = 43.0 nM 7.37 Inhibition of human recombinant CDK7/cyclin H using histone H1 and [gamma-33P]AT... 29046238
CDK9/cyclin T1 IC50 = 43.0 nM 7.37 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells using pR... 29046238
CDK9/cyclin T1 IC50 = 43.0 nM 7.37 Inhibition of recombinant human CDK9/cyclin T after 30 mins in presence of [gamm... 30639897
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 70.0 nM 7.16 Inhibition of recombinant human CDK5/p25 after 30 mins in presence of [gamma-33P... 30639897
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 70.0 nM 7.16 Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli 19128055
Unchecked IC50 = 73.0 nM 7.14 Inhibition of starfish oocytes CDK1/cyclin B 19128055
Unchecked IC50 = 73.0 nM 7.14 Inhibition of starfish oocyte CDK1/cyclin B after 30 mins in presence of [gamma-... 30639897
Cyclin-dependent kinase 7/ cyclin H IC50 = 500.0 nM 6.3 Inhibition of human recombinant CDK7/cyclin H expressed in baculovirus-infected ... 19128055
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 1300.0 nM 5.89 Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli in ... 29985601
HCT-116 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 30639897
MDA-MB-231 IC50 = 2400.0 nM 5.62 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 30639897
Huh-7 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HuH7 cells assessed as reduction in cell viability by... 30639897

Literature References

PubMed DOI Target Context # Activities
19128055 10.1021/jm801340z NON-PROTEIN TARGET 23
19128055 10.1021/jm801340z HCT-116 6
19128055 10.1021/jm801340z NCI-H460 6
19128055 10.1021/jm801340z CAKI-1 6
19128055 10.1021/jm801340z PC-3 6
19128055 10.1021/jm801340z HCT-15 6
19128055 10.1021/jm801340z ACHN 6
19128055 10.1021/jm801340z SF-295 6
19128055 10.1021/jm801340z IGROV-1 6
19128055 10.1021/jm801340z KM12 6
19128055 10.1021/jm801340z CCRF-CEM 6
19128055 10.1021/jm801340z MCF7 6
19128055 10.1021/jm801340z OVCAR-3 6
19128055 10.1021/jm801340z RXF 393 6
19128055 10.1021/jm801340z SR 6
19128055 10.1021/jm801340z LOX IMVI 6
19128055 10.1021/jm801340z HCC 2998 6
19128055 10.1021/jm801340z COLO 205 6
19128055 10.1021/jm801340z SK-MEL-28 6
19128055 10.1021/jm801340z SF-539 6

Data from ChEMBL 36 via Core Engine