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Compound Detail

CHEMBL351569

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CCc1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL351569
Phase Preclinical
Structure Type MOL
InChI Key QHCCOYAKYCWDOJ-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

146.2
MW (Da)
2.13
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H10N2
MW 146.19
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -1.70

Activity Summary

IC50 5 meas. best 2.85
Ki 1 meas. best 3.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
CHEMBL6036
 Ki 3.1 3.1 800000.0 1
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
CHEMBL6036
 IC50 2.85 2.85 1400000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 Ki = 800000.0 nM 3.1 Competitive inhibition of human recombinant His6-tagged DDAH1 expressed in Esche... 22921743
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 IC50 = 1400000.0 nM 2.85 Inhibition of human recombinant His6-tagged DDAH1 expressed in Escherichia coli ... 22921743

Literature References

PubMed DOI Target Context # Activities
22921743 10.1016/j.bmc.2012.07.022 N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 6
7097715 10.1021/jm00348a003 Cytochrome P450 1A1 2
22921743 10.1016/j.bmc.2012.07.022 Unchecked 2
25082514 10.1016/j.bmc.2014.06.043 ADMET 2
25082514 10.1016/j.bmc.2014.06.043 Bovine viral diarrhea virus 1 1
25082514 10.1016/j.bmc.2014.06.043 Human alphaherpesvirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Vaccinia virus 1
25082514 10.1016/j.bmc.2014.06.043 Vesicular stomatitis virus 1
25082514 10.1016/j.bmc.2014.06.043 Respiratory syncytial virus 1
25082514 10.1016/j.bmc.2014.06.043 Poliovirus 1 1
25082514 10.1016/j.bmc.2014.06.043 Coxsackievirus B5 1
25082514 10.1016/j.bmc.2014.06.043 Reovirus sp. 1
25082514 10.1016/j.bmc.2014.06.043 Yellow fever virus 1
25082514 10.1016/j.bmc.2014.06.043 NON-PROTEIN TARGET 1
7120277 10.1021/jm00350a002 Cytochrome P450 2B1 1
25082514 10.1016/j.bmc.2014.06.043 Human immunodeficiency virus 1 1
25082514 10.1016/j.bmc.2014.06.043 MT4 1
7097715 10.1021/jm00348a003 No relevant target 1
7097715 10.1021/jm00348a003 Cytochrome P450 2B1 1
7120277 10.1021/jm00350a002 No relevant target 1

Data from ChEMBL 36 via Core Engine