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Compound Detail

CHEMBL129396

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CCc1cnc(CSc2cnc(NC(=O)Cc3cccnc3)s2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129396
Phase Preclinical
Structure Type MOL
InChI Key NDUNPMAPBHPTHE-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
5
PK Parameters
14
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
3.56
ALogP
7
HBA
1
HBD
80.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N4O2S2
MW 360.46
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.81

Activity Summary

IC50 10 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 8.3 8.3 5.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 IC50 8.3 8.3 5.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.1 7.1 80.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.1 7.1 80.0 1
A2780
CHEMBL614004
 IC50 6.62 6.62 240.0 1
HS27
CHEMBL614666
 IC50 6.07 6.07 860.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.96 5.96 1090.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 5.96 5.96 1090.0 1
MLF
CHEMBL613547
 IC50 5.73 5.73 1860.0 1
M109
CHEMBL614073
 IC50 5.68 5.68 2100.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 8290.58 ng.hr.mL-1 Mus musculus
Cmax 40000.0 nM Mus musculus
MRT 0.8 hr Mus musculus
T1/2 1.1 hr Mus musculus
Tmax 0.5 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E IC50 = 5.0 nM 8.3 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 2-cycl... 12190313
Cyclin-dependent kinase 2/cyclin E1 IC50 = 5.0 nM 8.3 Inhibition of GST-tagged CDK2/Cyclin E (unknown origin) expressed in baculovirus... 30543440
Cyclin-dependent kinase 1/cyclin B IC50 = 80.0 nM 7.1 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 1-cycl... 12190313
Cyclin-dependent kinase 1 IC50 = 80.0 nM 7.1 Inhibition of CDK1 (unknown origin) 30543440
A2780 IC50 = 240.0 nM 6.62 Cytotoxic activity against A2780 human ovarian carcinoma cell line 12190313
HS27 IC50 = 860.0 nM 6.07 Inhibition of Hs 27 human fibroblast cell proliferation 12190313
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1090.0 nM 5.96 Inhibitory activity against baculovirus expressed Cyclin dependent kinase 4-cycl... 12190313
Cyclin-dependent kinase 4 IC50 = 1090.0 nM 5.96 Inhibition of CDK4 (unknown origin) 30543440
MLF IC50 = 1860.0 nM 5.73 Inhibition of MLF mouse lung fibroblast cell proliferation 12190313
M109 IC50 = 2100.0 nM 5.68 Inhibition of M109 mouse lung carcinoma cell proliferation 12190313

Literature References

PubMed DOI Target Context # Activities
12190313 10.1021/jm0201520 Cyclin-dependent kinase 2 10
12190313 10.1021/jm0201520 Mus musculus 5
12190313 10.1021/jm0201520 A2780 2
12190313 10.1021/jm0201520 Cyclin-dependent kinase 2/cyclin E 1
12190313 10.1021/jm0201520 Cyclin-dependent kinase 1/cyclin B 1
12190313 10.1021/jm0201520 Cyclin-dependent kinase 4/cyclin D1 1
12190313 10.1021/jm0201520 HS27 1
12190313 10.1021/jm0201520 M109 1
12190313 10.1021/jm0201520 MLF 1
12190313 10.1021/jm0201520 Homo sapiens 1
12190313 10.1021/jm0201520 P388 1
30543440 10.1021/acs.jmedchem.8b01469 Cyclin-dependent kinase 2/cyclin E1 1
30543440 10.1021/acs.jmedchem.8b01469 Cyclin-dependent kinase 1 1
30543440 10.1021/acs.jmedchem.8b01469 Cyclin-dependent kinase 4 1

Data from ChEMBL 36 via Core Engine