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Compound Detail

CHEMBL106820

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C=CCC(=N)NCCC[C@H](N)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL106820
Phase Preclinical
Structure Type MOL
InChI Key LMDRHVQXMBGSGU-ZETCQYMHSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

199.2
MW (Da)
0.32
ALogP
3
HBA
4
HBD
99.2
PSA (Ų)
0.21
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H17N3O2
MW 199.25
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.81

Activity Summary

Ki 10 meas. best 7.62
IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.62 7.31 24.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.05 7.025 90.0 2
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.0 7.0 100.0 1
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
CHEMBL6036
 Ki 5.7 5.7 2000.0 4
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1
CHEMBL6036
 IC50 4.92 4.905 12000.0 2
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 24.0 nM 7.62 Inhibition of bovine nNOS expressed in Escherichia coli assessed as reduction of... 36063653
Nitric oxide synthase 1 Ki = 90.0 nM 7.05 Inhibition of human nNOS assessed as inhibition constant measured after 5 mins 36063653
Unchecked Ki = 100.0 nM 7.0 Inhibition of human recombinant NOS 19013076
Nitric oxide synthase 1 Ki = 100.0 nM 7.0 Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline 18477512
Nitric oxide synthase 1 Ki = 100.0 nM 7.0 Inhibition of rat nNOS transfected in HEK293 cells assessed as reduction of L-[1... 36063653
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 Ki = 2000.0 nM 5.7 Inhibition of human DDAH1 by plate-reader assay 19013076
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 Ki = 2000.0 nM 5.7 Inhibition of 6xHis-tagged recombinant human DDAH1 expressed in Escherichia coli... 31841335
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 Ki = 2000.0 nM 5.7 Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells assessed as i... 36063653
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 Ki = 2000.0 nM 5.7 Inhibition of human DDAH1 expressed using SMTC as substrate assessed as inhibiti... 36063653
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 IC50 = 12000.0 nM 4.92 Inhibition of human DDAH1 expressed in Escherichia coli BL21 cells measured afte... 36063653
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 IC50 = 13000.0 nM 4.89 Inhibition of human DDAH1 by plate-reader assay 19013076
Nitric oxide synthase, inducible Ki = 60000.0 nM 4.22 Inhibition of mouse iNOS expressed in Escherichia coli assessed as reduction of ... 36063653

Literature References

PubMed DOI Target Context # Activities
19013076 10.1016/j.bmc.2008.10.058 N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 3
36063653 10.1016/j.bmc.2022.116970 N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 3
10447959 10.1021/jm990111c Unchecked 2
19013076 10.1016/j.bmc.2008.10.058 Nitric oxide synthase, inducible 2
19013076 10.1016/j.bmc.2008.10.058 Nitric oxide synthase 1 2
19013076 10.1016/j.bmc.2008.10.058 Nitric oxide synthase 3 2
36063653 10.1016/j.bmc.2022.116970 Nitric oxide synthase 1 2
19013076 10.1016/j.bmc.2008.10.058 Unchecked 1
18477512 10.1016/j.bmc.2008.04.036 Nitric oxide synthase 1 1
31841335 10.1021/acs.jmedchem.9b01230 N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 1
31841335 10.1021/acs.jmedchem.9b01230 Arginase-1 1
31841335 10.1021/acs.jmedchem.9b01230 Nitric oxide synthase 1 1
31841335 10.1021/acs.jmedchem.9b01230 Nitric oxide synthase 3 1
31841335 10.1021/acs.jmedchem.9b01230 Nitric oxide synthase, inducible 1
36063653 10.1016/j.bmc.2022.116970 Unchecked 1
36063653 10.1016/j.bmc.2022.116970 Nitric oxide synthase, inducible 1

Data from ChEMBL 36 via Core Engine