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Compound Detail

CHEMBL107251

1400W
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CC(=N)NCc1cccc(CN)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL107251
Name 1400W
Phase Preclinical
Structure Type MOL
InChI Key RODUKNYOEVZQPR-UHFFFAOYSA-N
9
Targets
40
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

177.2
MW (Da)
1.23
ALogP
2
HBA
3
HBD
61.9
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H15N3
MW 177.25
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -0.06

Activity Summary

IC50 34 meas. best 8.08
Ki 4 meas. best 5.7
Kd 2 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase, inducible
CHEMBL4481
 Kd 8.15 8.15 7.0 2
Nitric oxide synthase, inducible
CHEMBL4481
 IC50 8.08 7.09 8.4 5
Nitric oxide synthase, inducible
CHEMBL3464
 IC50 7.0 6.8267 100.0 3
RAW264.7
CHEMBL612557
 IC50 6.7 5.6711 200.0 9
Nitric oxide synthase 1
CHEMBL3568
 IC50 5.7 5.405 1980.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 5.7 5.5133 2000.0 3
Mus musculus
CHEMBL375
 IC50 5.66 5.435 2200.0 2
N9
CHEMBL613516
 IC50 5.44 5.32 3600.0 2
RAW
CHEMBL614631
 IC50 5.28 5.28 5200.0 1
Nitric oxide synthase 1
CHEMBL3048
 IC50 5.14 5.125 7300.0 2
Nitric oxide synthase 3
CHEMBL4803
 IC50 4.3 4.295 50000.0 2
Nitric oxide synthase 3
CHEMBL4803
 Ki 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible Kd = 7.0 nM 8.15 Inhibition of recombinant human iNOS assessed as reduction of L-[14C]arginine to... 36063653
Nitric oxide synthase, inducible Kd = 7.0 nM 8.15 Binding affinity to human iNOS assessed as dissociation constant 37931330
Nitric oxide synthase, inducible IC50 = 8.4 nM 8.08 Inhibition of human iNOS assessed as reduction in L-[3H]-citrulline level using ... 34019417
Nitric oxide synthase, inducible IC50 = 80.0 nM 7.1 Inhibition of recombinant N-terminal His-tagged human iNOS expressed in Escheric... 32676156
Nitric oxide synthase, inducible IC50 = 81.0 nM 7.09 Inhibition of N-terminal his6-tagged recombinant human iNOS expressed in Escheri... 36641860
Nitric oxide synthase, inducible IC50 = 101.0 nM 7.0 Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincuba... 29689474
Nitric oxide synthase, inducible IC50 = 100.0 nM 7.0 Inhibition of mouse recombinant iNOS using [3H]L-arginine substrate assessed as ... 26101565
RAW264.7 IC50 = 200.0 nM 6.7 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 23232148
Nitric oxide synthase, inducible IC50 = 200.0 nM 6.7 Inhibition of iNOS (unknown origin) 36641860
RAW264.7 IC50 = 300.0 nM 6.52 Antiinflammatory activity against LPS-stimulated mouse RAW264.7 cells assessed a... 11678654
Nitric oxide synthase, inducible IC50 = 330.0 nM 6.48 Inhibition of iNOS in LPS treated human THP1 cell homogenate assessed as convers... 19203270
Nitric oxide synthase, inducible IC50 = 330.0 nM 6.48 Inhibition of mouse macrophage iNOS assessed as nitric oxide mediated oxidation ... 20933416
RAW264.7 IC50 = 1500.0 nM 5.82 Inhibition of LPS-induced nitric oxide generation in mouse RAW264.7 cells pretre... 19278854
Nitric oxide synthase 1 IC50 = 1980.0 nM 5.7 Inhibition of human nNOS assessed as reduction in L-[3H]-citrulline level using ... 34019417
Nitric oxide synthase 1 Ki = 2000.0 nM 5.7 Inhibition of recombinant human nNOS assessed as reduction of L-[14C]arginine to... 36063653
Nitric oxide synthase 1 Ki = 2000.0 nM 5.7 Binding affinity to human nNOS assessed as inhibition constant 37931330
Mus musculus IC50 = 2200.0 nM 5.66 Inhibitory effect of compound on the accumulation of NO2 in the culture media of... 15013012
RAW264.7 IC50 = 2300.0 nM 5.64 Antiinflammatory activity in LPS-stimulated mouse RAW264.7 cells assessed as inh... 12662101
RAW264.7 IC50 = 2700.0 nM 5.57 Inhibition of LPS-induced nitric oxide accumulation in mouse RAW264.7 cells 19699097
RAW264.7 IC50 = 2900.0 nM 5.54 Antiinflammatory activity against mouse RAW264.7 cells assessed as inhibition of... 15568764

Literature References

PubMed DOI Target Context # Activities
29689474 10.1016/j.ejmech.2018.04.027 C6 7
23232148 10.1016/j.bmc.2012.10.047 RAW264.7 5
29689474 10.1016/j.ejmech.2018.04.027 Unchecked 5
11678654 10.1021/np0101898 RAW264.7 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
20933416 10.1016/j.bmcl.2010.09.059 Unchecked 3
36641860 10.1016/j.ejmech.2023.115112 Nitric oxide synthase, inducible 2
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase 1 2
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase, inducible 2
19144449 10.1016/j.ejmech.2008.12.007 Nitric oxide synthase 3 2
27542306 10.1016/j.bmcl.2016.08.009 RAW264.7 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
10447959 10.1021/jm990111c Unchecked 2
26101565 10.1021/acsmedchemlett.5b00149 Rattus norvegicus 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
17988874 10.1016/j.bmc.2007.10.039 RAW264.7 2
17988874 10.1016/j.bmc.2007.10.039 Unchecked 2
15013012 10.1016/j.bmcl.2003.11.074 Mus musculus 2
15568764 10.1021/np049811x RAW264.7 1
19203270 10.1021/jm800846u Unchecked 1

Data from ChEMBL 36 via Core Engine