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Compound Detail

CHEMBL133342

(S)-ROSCOVITINE
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CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL133342
Name (S)-ROSCOVITINE
Phase Preclinical
Structure Type MOL
InChI Key BTIHMVBBUGXLCJ-HNNXBMFYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

354.5
MW (Da)
3.20
ALogP
7
HBA
3
HBD
87.9
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 -0.75

Activity Summary

IC50 11 meas. best 7.0
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 IC50 7.0 6.58 100.0 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 6.7 6.7 200.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.64 6.64 230.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.62 6.62 240.0 1
Unchecked
CHEMBL612545
 IC50 6.6 6.0267 250.0 3
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.3 6.3 500.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 6.19 6.145 650.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 IC50 = 100.0 nM 7.0 Inhibition of CDK2 (unknown origin) 35814933
Cyclin-dependent kinase 5 IC50 = 200.0 nM 6.7 Inhibition of CDK5 (unknown origin) 33481605
Cyclin-dependent kinase 9 IC50 = 230.0 nM 6.64 Inhibition of CDK9 (unknown origin) 35814933
Cyclin-dependent kinase 2/cyclin E1 IC50 = 240.0 nM 6.62 Inhibition of His6-tagged recombinant human CDK2/cyclin E expressed in baculovir... 12432547
Unchecked IC50 = 250.0 nM 6.6 Inhibition of human recombinant CDK5/p25 by scintillation method 18698753
Cyclin-dependent kinase 7 IC50 = 500.0 nM 6.3 Inhibition of CDK7 (unknown origin) 35814933
Unchecked IC50 = 550.0 nM 6.26 Inhibition of starfish oocyte CDK1/cyclin B by scintillation method 18698753
Cyclin-dependent kinase 1 IC50 = 650.0 nM 6.19 Inhibition of CDC2 (unknown origin) 33481605
Cyclin-dependent kinase 2 IC50 = 700.0 nM 6.16 Inhibition of CDK2 (unknown origin) 33481605
Cyclin-dependent kinase 1 IC50 = 800.0 nM 6.1 Inhibitory activity against purified cdc2 p34/Cyclin B obtained from M phase ooc... 9046330
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of pig brain CK1 18698753

Literature References

PubMed DOI Target Context # Activities
18698753 10.1021/jm800109e Unchecked 3
9046330 10.1021/jm960666x Cyclin-dependent kinase 1 1
18698753 10.1021/jm800109e Glycogen synthase kinase-3 1
18698753 10.1021/jm800109e SH-SY5Y 1
18698753 10.1021/jm800109e HEK293 1
24936234 10.1021/ml3002083 Voltage-dependent N-type calcium channel subunit alpha-1B 1
33481605 10.1021/acs.jmedchem.0c01511 Cyclin-dependent kinase 5 1
33481605 10.1021/acs.jmedchem.0c01511 Cyclin-dependent kinase 2 1
33481605 10.1021/acs.jmedchem.0c01511 Cyclin-dependent kinase 1 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 9 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 2 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 7 1
12432547 10.1002/ijc.10738 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine