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Compound Detail

CHEMBL474637

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Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474637
Phase Preclinical
Structure Type MOL
InChI Key JDRSQGJWTVRNGM-QFBILLFUSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

373.9
MW (Da)
2.14
ALogP
5
HBA
4
HBD
75.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H28ClN5
MW 373.93
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.54

Activity Summary

Ki 11 meas. best 10.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase 1
CHEMBL3568
 Ki 10.07 10.07 0.1 1
Unchecked
CHEMBL612545
 Ki 8.92 7.46 1.2 2
Nitric oxide synthase, inducible
CHEMBL3464
 Ki 7.07 7.07 85.0 1
Nitric oxide synthase 3
CHEMBL4803
 Ki 7.07 5.07 85.2 3
Nitric oxide synthase 1
CHEMBL3048
 Ki 5.05 5.05 8950.0 1
Nitric oxide synthase, inducible
CHEMBL4481
 Ki 5.05 5.05 8950.0 1
Nitric oxide synthase 3
CHEMBL4802
 Ki 4.07 4.07 85000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase 1 Ki = 0.085 nM 10.07 Inhibition of nNOS 19296678
Unchecked Ki = 1.2 nM 8.92 Inhibition of nNOS Asp597Asn/Met336Val double mutant 19296678
Nitric oxide synthase 3 Ki = 85.2 nM 7.07 Inhibition of eNOS 19296678
Nitric oxide synthase, inducible Ki = 85.0 nM 7.07 Inhibition of mouse recombinant iNOS 20958055
Unchecked Ki = 1002.0 nM 6.0 Ratio of Ki for eNOS to Ki for nNOS 19296678
Nitric oxide synthase 1 Ki = 8950.0 nM 5.05 Inhibition of rat recombinant nNOS 20958055
Nitric oxide synthase, inducible Ki = 8950.0 nM 5.05 Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were... -
Nitric oxide synthase 3 Ki = 85000.0 nM 4.07 Inhibition of bovine recombinant eNOS 20958055
Nitric oxide synthase 3 Ki = 85160.0 nM 4.07 Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were... -
Nitric oxide synthase 3 Ki = 85160.0 nM 4.07 Enzyme Inhibition Assay: Recombinant NOS isozymes over-expressed in E. coli were... -

Literature References

PubMed DOI Target Context # Activities
19296678 10.1021/jm900007a Unchecked 2
20958055 10.1021/jm100947x Unchecked 2
19296678 10.1021/jm900007a Nitric oxide synthase 1 1
19296678 10.1021/jm900007a Nitric oxide synthase 3 1
20958055 10.1021/jm100947x Nitric oxide synthase 1 1
20958055 10.1021/jm100947x Nitric oxide synthase 3 1
20958055 10.1021/jm100947x Nitric oxide synthase, inducible 1

Data from ChEMBL 36 via Core Engine