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Compound Detail

CHEMBL3586662

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CNCCN(C)c1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586662
Phase Preclinical
Structure Type MOL
InChI Key HEAUHZMVJKXAQR-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.43
ALogP
4
HBA
2
HBD
54.2
PSA (Ų)
0.79
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 C19H25F3N4
MW 366.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.89

Activity Summary

Ki 8 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.17 7.17 67.0 2
Nitric oxide synthase 1
CHEMBL3568
 Ki 6.72 6.72 189.0 2
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.09 5.09 8134.0 1
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 5.09 5.09 8134.0 1
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.8 4.8 15940.0 1
Unchecked
CHEMBL612545
 Ki 4.8 4.8 15940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 67.0 nM 7.17 Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobi... 26120733
Nitric oxide synthase 1 Ki = 67.0 nM 7.17 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 1 Ki = 189.0 nM 6.72 Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglo... 26120733
Nitric oxide synthase 1 Ki = 189.0 nM 6.72 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase, inducible Ki = 8134.0 nM 5.09 Inhibition of mouse recombinant iNOS expressed in Escherichia coli by oxyhemoglo... 26120733
Nitric oxide synthase, inducible Ki = 8134.0 nM 5.09 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 3 Ki = 15940.0 nM 4.8 Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemogl... 26120733
Unchecked Ki = 15940.0 nM 4.8 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -

Literature References

PubMed DOI Target Context # Activities
26120733 10.1021/acs.jmedchem.5b00573 Nitric oxide synthase 1 2
26120733 10.1021/acs.jmedchem.5b00573 Unchecked 2
26120733 10.1021/acs.jmedchem.5b00573 Nitric oxide synthase, inducible 1
26120733 10.1021/acs.jmedchem.5b00573 Nitric oxide synthase 3 1

Data from ChEMBL 36 via Core Engine