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Compound Detail

CHEMBL269881

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Nc1nc(OCC2CCCCC2)c2nc[nH]c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269881
Phase Preclinical
Structure Type MOL
InChI Key MWGXGTJJAOZBNW-UHFFFAOYSA-N
9
Targets
25
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
1.89
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H17N5O
MW 247.30
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.57

Activity Summary

IC50 15 meas. best 5.16
Ki 7 meas. best 7.92
EC50 3 meas. best 4.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.92 6.61 12.0 2
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.92 5.42 1200.0 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 Ki 5.3 5.3 5000.0 1
Cyclin-dependent kinase 1
CHEMBL308
 Ki 5.3 5.3 5000.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.16 4.87 7000.0 4
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 5.16 5.16 7000.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.16 5.16 7000.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 Ki 4.92 4.92 12000.0 1
Unchecked
CHEMBL612545
 EC50 4.86 4.8133 13704.0 3
Unchecked
CHEMBL612545
 IC50 4.8 4.785 16000.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 4.77 4.77 17000.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 4.77 4.77 17000.0 2
MCF7
CHEMBL387
 IC50 4.62 4.62 24200.0 1
Mitogen-activated protein kinase kinase kinase 5
CHEMBL5285
 IC50 4.6 4.6 25100.0 1
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 4.01 4.01 97000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 12.0 nM 7.92 Inhibition of human CDK2/Cyclin A3 (171 to 432 residues) (unknown origin) 30543440
Cyclin-dependent kinase 2 Ki = 1200.0 nM 5.92 Inhibition of CDK2 16913703
Unchecked Ki = 5000.0 nM 5.3 Inhibition of starfish oocyte CDK1/cyclin B1 30543440
Cyclin-dependent kinase 1 Ki = 5000.0 nM 5.3 Inhibition of Cyclin-dependent kinase 1 enzyme from starfish oocytes 10956187
Cyclin-dependent kinase 1/cyclin B1 Ki = 5000.0 nM 5.3 Inhibition of starfish oocyte (Marthasteria glacialis) Cyclin-dependent kinase 1... 12139449
Cyclin-dependent kinase 1/cyclin B1 IC50 = 7000.0 nM 5.16 Inhibition of starfish oocyte (Marthasteria glacialis) Cyclin-dependent kinase 1... 12139449
Cyclin-dependent kinase 1/cyclin B IC50 = 7000.0 nM 5.16 Inhibitory activity against cyclin-dependent kinase 1-cyclin B. 15239650
Cyclin-dependent kinase 1 IC50 = 7000.0 nM 5.16 Inhibition of Cyclin-dependent kinase 1 (CDK1) at 12.5 uM ATP 12941338
Cyclin-dependent kinase 1/cyclin B1 IC50 = 7000.0 nM 5.16 Inhibition of CDK1/Cyclin B 18271520
Cyclin-dependent kinase 2 Ki = 12000.0 nM 4.92 Inhibition of Cyclin-dependent kinase 2 enzyme from starfish oocytes 10956187
Cyclin-dependent kinase 2/cyclin A Ki = 12000.0 nM 4.92 Inhibition of human Cyclin-dependent kinase 2-cyclin A 12139449
Unchecked EC50 = 13704.0 nM 4.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 15849.0 nM 4.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 16000.0 nM 4.8 Inhibition of CDK2/cyclin A3 (unknown origin) 24304238
Unchecked EC50 = 16491.0 nM 4.78 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Cyclin-dependent kinase 2 IC50 = 17000.0 nM 4.77 Inhibition of CDK2 (unknown origin) 28005359
Unchecked IC50 = 17000.0 nM 4.77 Inhibition of CDK2/Cyclin A 18271520
Cyclin-dependent kinase 2 IC50 = 17000.0 nM 4.77 Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP 12941338
Cyclin-dependent kinase 2/cyclin A IC50 = 17000.0 nM 4.77 Inhibition of cyclin-dependent kinase 2-CyclinA3 15239650
Cyclin-dependent kinase 2/cyclin A IC50 = 17000.0 nM 4.77 Inhibition of human Cyclin-dependent kinase 2-cyclin A 12139449

Literature References

PubMed DOI Target Context # Activities
11063604 10.1021/jm000961o Methylated-DNA--protein-cysteine methyltransferase 3
23434367 10.1016/j.bmc.2013.01.054 Mycobacterium tuberculosis 3
12139449 10.1021/jm020056z Cyclin-dependent kinase 2/cyclin A 2
30543440 10.1021/acs.jmedchem.8b01469 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
21134755 10.1016/j.bmc.2010.11.004 Mitogen-activated protein kinase kinase kinase 5 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
12139449 10.1021/jm020056z Cyclin-dependent kinase 1/cyclin B1 2
12941338 10.1016/s0960-894x(03)00651-6 Cyclin-dependent kinase 2 1
10956187 10.1021/jm990628o Cyclin-dependent kinase 1 1
10956187 10.1021/jm990628o Cyclin-dependent kinase 2 1
10956187 10.1021/jm990628o NCI 1
16913703 10.1021/jm060190+ Cyclin-dependent kinase 2 1
18271520 10.1021/jm070654j Cyclin-dependent kinase 1/cyclin B1 1
18271520 10.1021/jm070654j Unchecked 1
12941338 10.1016/s0960-894x(03)00651-6 Cyclin-dependent kinase 1 1
15239650 10.1021/jm0311442 Cyclin-dependent kinase 2/cyclin A 1
23434367 10.1016/j.bmc.2013.01.054 Vero 1
23434367 10.1016/j.bmc.2013.01.054 Mycobacterium avium 1
15239650 10.1021/jm0311442 Cyclin-dependent kinase 1/cyclin B 1

Data from ChEMBL 36 via Core Engine