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Compound Detail

CHEMBL455389

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CC[C@H](CO)Nc1nc(NCc2cccnc2)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455389
Phase Preclinical
Structure Type MOL
InChI Key ITWHOUBMQIJNKR-CQSZACIVSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

355.4
MW (Da)
2.60
ALogP
8
HBA
3
HBD
100.8
PSA (Ų)
0.57
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 C18H25N7O
MW 355.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.99

Activity Summary

IC50 10 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.89 6.45 130.0 3
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.77 6.77 170.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.75 6.75 180.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.13 5.13 7400.0 1
SH-SY5Y
CHEMBL614910
 IC50 5.11 5.11 7700.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.7 4.7 20000.0 1
HEK293
CHEMBL614818
 IC50 4.69 4.69 20500.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
 IC50 4.62 4.62 24000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 130.0 nM 6.89 Inhibition of starfish oocyte CDK1/cyclin B by scintillation method 18698753
Unchecked IC50 = 160.0 nM 6.8 Inhibition of human recombinant CDK5/p25 by scintillation method 18698753
Cyclin-dependent kinase 2/cyclin E1 IC50 = 170.0 nM 6.77 Inhibition of CDK2/cyclin E 21982796
Cyclin-dependent kinase 7/ cyclin H IC50 = 180.0 nM 6.75 Inhibition of CDK7/cyclin H 21982796
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of pig brain CK1 18698753
Cyclin-dependent kinase 1/cyclin B1 IC50 = 7400.0 nM 5.13 Inhibition of CDK1/cyclin B 21982796
SH-SY5Y IC50 = 7700.0 nM 5.11 Antiproliferative activity against human SH-SY5Y cells assessed as survival afte... 18698753
Cyclin-dependent kinase 4/cyclin D1 IC50 = 20000.0 nM 4.7 Inhibition of CDK4/cyclin D1 21982796
HEK293 IC50 = 20500.0 nM 4.69 Antiproliferative activity against HEK293 cells assessed as survival after 48 hr... 18698753
Mitogen-activated protein kinase 1 IC50 = 24000.0 nM 4.62 Inhibition of ERK2 21982796

Literature References

PubMed DOI Target Context # Activities
21982796 10.1016/j.bmc.2011.08.051 Unchecked 3
18698753 10.1021/jm800109e Unchecked 3
21982796 10.1016/j.bmc.2011.08.051 CH1 2
21982796 10.1016/j.bmc.2011.08.051 A2780 2
21982796 10.1016/j.bmc.2011.08.051 Mitogen-activated protein kinase 1 1
24936234 10.1021/ml3002083 Voltage-dependent N-type calcium channel subunit alpha-1B 1
24936234 10.1021/ml3002083 Cyclin-dependent kinase 2/cyclin A 1
21982796 10.1016/j.bmc.2011.08.051 Liver 1
21982796 10.1016/j.bmc.2011.08.051 KM12 1
21982796 10.1016/j.bmc.2011.08.051 HT-29 1
21982796 10.1016/j.bmc.2011.08.051 HCT-116 1
21982796 10.1016/j.bmc.2011.08.051 Cyclin-dependent kinase 7/ cyclin H 1
21982796 10.1016/j.bmc.2011.08.051 Cyclin-dependent kinase 4/cyclin D1 1
21982796 10.1016/j.bmc.2011.08.051 Cyclin-dependent kinase 1/cyclin B1 1
21982796 10.1016/j.bmc.2011.08.051 Cyclin-dependent kinase 2/cyclin E1 1
18698753 10.1021/jm800109e HEK293 1
18698753 10.1021/jm800109e SH-SY5Y 1
18698753 10.1021/jm800109e Glycogen synthase kinase-3 1

Data from ChEMBL 36 via Core Engine