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Compound Detail

CHEMBL4247714

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CCN(CC)c1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4247714
Phase Preclinical
Structure Type MOL
InChI Key YOSSKNZHADPXJX-SNVBAGLBSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.30
ALogP
5
HBA
1
HBD
87.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N4O3
MW 304.35
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.20

Activity Summary

Kd 4 meas. best 7.4
IC50 3 meas. best 9.6
EC50 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.6 9.6 0.2 1
HeLa
CHEMBL399
 EC50 8.42 8.42 3.8 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 IC50 7.6 7.6 25.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A
CHEMBL241
 Kd 7.4 7.4 40.0 1
Ribonuclease SLFN12
CHEMBL5291543
 Kd 7.19 6.625 65.0 2
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
CHEMBL290
 IC50 7.0 7.0 100.0 1
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B
CHEMBL290
 Kd 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.25 nM 9.6 Inhibition of PDE3 (unknown origin) 29574203
HeLa EC50 = 3.8 nM 8.42 Cytotoxicity against human HeLa cells assessed as cell growth inhibition measure... 31749907
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A IC50 = 25.0 nM 7.6 Inhibition of PDE3A (unknown origin) 37077378
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A Kd = 40.0 nM 7.4 Binding affinity to PDE3A (unknown origin) assessed as dissociation constant 37077378
Ribonuclease SLFN12 Kd = 65.0 nM 7.19 Binding affinity to human recombinant SLFN12 expressed as Escherichia coli asses... 37077378
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B IC50 = 100.0 nM 7.0 Inhibition of PDE3B (unknown origin) 37077378
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Kd = 320.0 nM 6.5 Binding affinity to human recombinant PDE3B expressed as Escherichia coli assess... 37077378
Ribonuclease SLFN12 Kd = 870.0 nM 6.06 Binding affinity to SLFN12 (unknown origin) assessed as dissociation constant 37077378

Literature References

PubMed DOI Target Context # Activities
37077378 10.1021/acsmedchemlett.3c00092 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A 2
37077378 10.1021/acsmedchemlett.3c00092 cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B 2
37077378 10.1021/acsmedchemlett.3c00092 Ribonuclease SLFN12 2
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
29574203 10.1016/j.ejmech.2018.03.046 Unchecked 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
31749907 10.1021/acsmedchemlett.9b00360 HeLa 1
31749907 10.1021/acsmedchemlett.9b00360 A498 1
29574203 10.1016/j.ejmech.2018.03.046 GIST882 1

Data from ChEMBL 36 via Core Engine