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Compound Detail

CHEMBL3586658

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Cc1cc(N)nc(CCc2cccc(N(C)CCN)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586658
Phase Preclinical
Structure Type MOL
InChI Key VBHYLMXKEWJPQR-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

284.4
MW (Da)
2.15
ALogP
4
HBA
2
HBD
68.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24N4
MW 284.41
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.77

Activity Summary

Ki 8 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3568
 Ki 7.25 7.25 56.0 2
Nitric oxide synthase 1
CHEMBL3048
 Ki 7.21 7.21 62.0 2
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 5.54 5.54 2900.0 1
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 5.54 5.54 2900.0 1
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.97 4.97 10675.0 1
Unchecked
CHEMBL612545
 Ki 4.97 4.97 10675.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 56.0 nM 7.25 Inhibition of human recombinant nNOS expressed in Escherichia coli by oxyhemoglo... 26120733
Nitric oxide synthase 1 Ki = 56.0 nM 7.25 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 1 Ki = 62.0 nM 7.21 Inhibition of rat recombinant nNOS expressed in Escherichia coli by oxyhemoglobi... 26120733
Nitric oxide synthase 1 Ki = 62.0 nM 7.21 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase, inducible Ki = 2900.0 nM 5.54 Inhibition of mouse recombinant iNOS expressed in Escherichia coli by oxyhemoglo... 26120733
Nitric oxide synthase, inducible Ki = 2900.0 nM 5.54 Inhibition Assay: The NOSs isoform assays involved subjecting 3-8 to an oxyhemog... -
Nitric oxide synthase 3 Ki = 10675.0 nM 4.97 Inhibition of bovine recombinant eNOS expressed in Escherichia coli by oxyhemogl... 26120733
Unchecked Ki = 10675.0 nM 4.97 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