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Compound Detail

CHEMBL1922082

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c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1922082
Phase Preclinical
Structure Type MOL
InChI Key LCFXRSKBJWQHON-UHFFFAOYSA-N
5
Targets
7
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
4.75
ALogP
2
HBA
0
HBD
17.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2
MW 284.36
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -1.22

Activity Summary

IC50 3 meas. best 5.06
Kd 3 meas. best 6.78
EC50 1 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta
CHEMBL3860
 Kd 6.78 5.98 165.0 3
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 5.06 5.06 8670.0 1
Respiratory syncytial virus
CHEMBL612679
 EC50 4.6 4.6 25000.0 1
Aldehyde dehydrogenase, mitochondrial
CHEMBL1935
 IC50 4.02 4.02 95630.0 1
Aldehyde dehydrogenase, dimeric NADP-preferring
CHEMBL3578
 IC50 4.01 4.01 98280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 165.0 nM 6.78 Inhibition of atorvastatin PEG-fluorescein binding to PDEdelta (unknown origin) ... 29510040
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 2400.0 nM 5.62 Binding affinity to PDE-delta (unknown origin) by SPR analysis 24884780
Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta Kd = 2900.0 nM 5.54 Binding affinity to PDE-delta (unknown origin) by time-resolved fluorescence ani... 24884780
Aldehyde dehydrogenase 1A1 IC50 = 8670.0 nM 5.06 Inhibition of human ALDH1A1 using propionaldehyde as substrate preincubated with... 38283216
Respiratory syncytial virus EC50 = 25000.0 nM 4.6 Antiviral activity against Respiratory syncytial virus infected in african green... 25082514
Aldehyde dehydrogenase, mitochondrial IC50 = 95630.0 nM 4.02 Inhibition of human ALDH2 using acetaldehyde as substrate preincubated with enzy... 38283216
Aldehyde dehydrogenase, dimeric NADP-preferring IC50 = 98280.0 nM 4.01 Inhibition of human ALDH3A1 using 4-nitrobenzaldehyde as substrate preincubated ... 38283216

Literature References

PubMed DOI Target Context # Activities
22047695 10.1016/j.bmcl.2011.10.034 Bacillus cereus 2
25936258 10.1016/j.bmc.2015.03.085 HUVEC 2
38283216 10.1039/d3md00543g No relevant target 2
25082514 10.1016/j.bmc.2014.06.043 ADMET 2
24884780 10.1021/jm500632s Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta 2
22047695 10.1016/j.bmcl.2011.10.034 Vibrio cholerae 2
22047695 10.1016/j.bmcl.2011.10.034 Escherichia coli 1
25082514 10.1016/j.bmc.2014.06.043 MT4 1
25082514 10.1016/j.bmc.2014.06.043 Human immunodeficiency virus 1 1
22047695 10.1016/j.bmcl.2011.10.034 Shigella dysenteriae 1
25082514 10.1016/j.bmc.2014.06.043 Bovine viral diarrhea virus 1 1
25082514 10.1016/j.bmc.2014.06.043 NON-PROTEIN TARGET 1
25082514 10.1016/j.bmc.2014.06.043 Yellow fever virus 1
25082514 10.1016/j.bmc.2014.06.043 Reovirus sp. 1
25082514 10.1016/j.bmc.2014.06.043 Coxsackievirus B5 1
25082514 10.1016/j.bmc.2014.06.043 Poliovirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Respiratory syncytial virus 1
25082514 10.1016/j.bmc.2014.06.043 Vesicular stomatitis virus 1
25082514 10.1016/j.bmc.2014.06.043 Vaccinia virus 1
38283216 10.1039/d3md00543g Aldehyde dehydrogenase, dimeric NADP-preferring 1

Data from ChEMBL 36 via Core Engine