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Compound Detail

CHEMBL440593

CI-930
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CC1CC(O)=NN=C1c1ccc(-n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL440593
Name CI-930
Phase Preclinical
Structure Type MOL
InChI Key AEZZPAQOEUQNBB-UHFFFAOYSA-N
4
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
2.57
ALogP
4
HBA
1
HBD
62.8
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14N4O
MW 254.29
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.33

Activity Summary

IC50 22 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 8.0 6.0375 10.0 4
Phosphodiesterase; PDE3 & PDE4
CHEMBL2095153
 IC50 6.92 6.92 120.0 1
Phosphodiesterase 3
CHEMBL2094125
 IC50 6.82 6.37 150.0 9
Unchecked
CHEMBL612545
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 10.0 nM 8.0 In vitro inhibition of collagen stimulated platelet aggregation in human thrombo... 2536438
Phosphodiesterase; PDE3 & PDE4 IC50 = 120.0 nM 6.92 Inhibition of Sarcoplasmic Reticulum cAMP Phosphodiesterase from canine myocardi... 3033241
Phosphodiesterase 3 IC50 = 150.0 nM 6.82 In vivo inhibition of cyclic AMP phosphodiesterase from human platelets 3027339
Phosphodiesterase 3 IC50 = 150.0 nM 6.82 Inhibition of platelet cAMP phosphodiesterase 2846839
Phosphodiesterase 3 IC50 = 260.0 nM 6.58 In vitro inhibition of phosphodiesterase (PDE III). -
Homo sapiens IC50 = 400.0 nM 6.4 In vitro inhibition of ADP stimulated platelet aggregation in human whole blood 2536438
Phosphodiesterase 3 IC50 = 400.0 nM 6.4 Inhibition of Phosphodiesterase 3 from human platelets at 1E-7-1E-4M or 1.0E-6 t... 2536438
Phosphodiesterase 3 IC50 = 600.0 nM 6.22 Inhibition of fraction III of guinea pig phosphodiesterase 6471063
Phosphodiesterase 3 IC50 = 600.0 nM 6.22 Inhibitory concentration against cAMP PDE III enzyme in guinea pig 2822926
Unchecked IC50 = 600.0 nM 6.22 Inhibition of phosphodiesterase 3 from guinea pig cardiac tissue at 1E-7-1E-4M o... 2536438
Phosphodiesterase 3 IC50 = 600.0 nM 6.22 Inhibition of cAMP PDE III enzyme 2822927
Phosphodiesterase 3 IC50 = 900.0 nM 6.05 Inhibition of low Km cyclic cAMP phosphodiesterase PDE III of guinea pig ventric... 2985781
Phosphodiesterase 3 IC50 = 1000.0 nM 6.0 Inhibition of cardiac PDE 3 (phosphodiesterase III) 3783575
Homo sapiens IC50 = 4000.0 nM 5.4 In vitro inhibition of ADP stimulated platelet aggregation in human thrombocyte ... 2536438
Homo sapiens IC50 = 45000.0 nM 4.35 In vitro inhibition of collagen stimulated platelet aggregation in human whole b... 2536438

Literature References

PubMed DOI Target Context # Activities
6471063 10.1021/jm00375a001 Canis familiaris 7
3783575 10.1021/jm00161a003 Canis familiaris 7
2536438 10.1021/jm00122a011 Canis familiaris 6
2822926 10.1021/jm00394a005 cGMP-dependent 3',5'-cyclic phosphodiesterase 6
2822926 10.1021/jm00394a005 Phosphodiesterase 1 6
2864447 10.1021/jm00148a006 Canis familiaris 6
2846839 10.1021/jm00119a014 Canis familiaris 4
2536438 10.1021/jm00122a011 Homo sapiens 4
15715490 10.1021/jm030603w 3',5'-cyclic-AMP phosphodiesterase 4D 3
2822927 10.1021/jm00394a006 Phosphodiesterase 1 2
- 10.1016/S0960-894X(96)00578-1 Unchecked 2
2536438 10.1021/jm00122a011 Phosphodiesterase 3 2
2342068 10.1021/jm00168a031 Felis catus 2
2822926 10.1021/jm00394a005 Phosphodiesterase 3 2
2822927 10.1021/jm00394a006 cGMP-dependent 3',5'-cyclic phosphodiesterase 2
2822926 10.1021/jm00394a005 Unchecked 2
3033241 10.1021/jm00388a014 Canis familiaris 1
3027339 10.1021/jm00385a012 Homo sapiens 1
2985781 10.1021/jm50001a001 Phosphodiesterase 1 1
3656349 10.1021/jm00393a007 Canis familiaris 1

Data from ChEMBL 36 via Core Engine