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Compound Detail

CHEMBL303958

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Nc1nc(N)c(N=O)c(OCC2CCCCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303958
Phase Preclinical
Structure Type MOL
InChI Key DGWXOLHKVGDQLN-UHFFFAOYSA-N

Known Names

NU-6027
8
Targets
14
Activities
2
Assay Types
1
PK Parameters
20
Publications
1
Known Names

Molecular Properties

251.3
MW (Da)
2.00
ALogP
7
HBA
2
HBD
116.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H17N5O2
MW 251.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.60

Activity Summary

IC50 10 meas. best 5.66
Ki 4 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.89 5.89 1300.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.66 5.66 2200.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.66 5.66 2200.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 5.66 5.66 2200.0 2
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 Ki 5.6 5.6 2500.0 1
Cyclin-dependent kinase 1
CHEMBL308
 Ki 5.6 5.6 2500.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.54 5.54 2900.0 2
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.54 5.54 2900.0 1
Unchecked
CHEMBL612545
 IC50 5.54 5.54 2900.0 1
Serine/threonine-protein kinase ATR
CHEMBL5024
 IC50 5.17 5.17 6700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 Ki = 1300.0 nM 5.89 Inhibition of Cyclin-dependent kinase 2 enzyme from starfish oocytes 10956187
Cyclin-dependent kinase 2 Ki = 1300.0 nM 5.89 Inhibition of CDK2 21986585
Cyclin-dependent kinase 2/cyclin A IC50 = 2200.0 nM 5.66 Inhibition of human Cyclin-dependent kinase 2 cyclin A3 at 12.5 uM ATP 12482427
Cyclin-dependent kinase 2 IC50 = 2200.0 nM 5.66 Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP 12941338
Cyclin-dependent kinase 2/cyclin A IC50 = 2200.0 nM 5.66 Inhibition of CDK2/cyclinA (unknown origin) -
CDK2/Cyclin A2 IC50 = 2200.0 nM 5.66 Inhibition of CDK2/Cyclin A (unknown origin) 23994326
CDK2/Cyclin A2 IC50 = 2200.0 nM 5.66 Inhibition of human CDK2/Cyclin A expressed in baculovirus infected Sf9 insect c... 30543440
Cyclin-dependent kinase 1/cyclin B Ki = 2500.0 nM 5.6 Inhibition of Cyclin-dependent kinase 1 cyclin B enzyme from starfish oocytes 10956187
Cyclin-dependent kinase 1 Ki = 2500.0 nM 5.6 Inhibition of CDK1 21986585
Cyclin-dependent kinase 1/cyclin B1 IC50 = 2900.0 nM 5.54 Inhibition of Cyclin dependent kinase 1-cyclin B1 from starfish oocytes at 12.5 ... 12482427
Cyclin-dependent kinase 1 IC50 = 2900.0 nM 5.54 Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP 12941338
Cyclin-dependent kinase 1/cyclin B1 IC50 = 2900.0 nM 5.54 Inhibition of CDK1/Cyclin B (unknown origin) 23994326
Unchecked IC50 = 2900.0 nM 5.54 Inhibition of starfish oocyte CDK1/cyclin B1 30543440
Serine/threonine-protein kinase ATR IC50 = 6700.0 nM 5.17 Inhibition of ATR autophosphorylation in irradiated human MCF7 cells compound tr... 22835870

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1007/s00044-013-0571-y Cyclin-dependent kinase 2/cyclin A 1
30543440 10.1021/acs.jmedchem.8b01469 CDK2/Cyclin A2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
23994326 10.1016/j.ejmech.2013.07.031 Cyclin-dependent kinase 1/cyclin B1 1
23994326 10.1016/j.ejmech.2013.07.031 Unchecked 1
23994326 10.1016/j.ejmech.2013.07.031 Cyclin-dependent kinase 7/ cyclin H 1
23994326 10.1016/j.ejmech.2013.07.031 CDK9/cyclin T1 1
23994326 10.1016/j.ejmech.2013.07.031 Cyclin-dependent kinase 5/CDK5 activator 1 1
12482427 10.1016/s0960-894x(02)00884-3 Cyclin-dependent kinase 1/cyclin B1 1
22835870 10.1016/j.bmcl.2012.06.053 Serine/threonine-protein kinase ATR 1
21986585 10.1016/j.bmcl.2011.09.069 Cyclin-dependent kinase 2 1
21986585 10.1016/j.bmcl.2011.09.069 Cyclin-dependent kinase 1 1
10956187 10.1021/jm990628o NCI 1
10956187 10.1021/jm990628o Cyclin-dependent kinase 2 1
10956187 10.1021/jm990628o Cyclin-dependent kinase 1/cyclin B 1
12941338 10.1016/s0960-894x(03)00651-6 Cyclin-dependent kinase 2 1
12941338 10.1016/s0960-894x(03)00651-6 Cyclin-dependent kinase 1 1

Data from ChEMBL 36 via Core Engine