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Compound Detail

CHEMBL4171271

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CC[C@H](C)[C@H](N)C(=O)NCc1cccc(CNC(C)=N)c1.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4171271
Phase Preclinical
Structure Type MOL
InChI Key NWMLEMJFYAXYSX-TYKVKQJJSA-N
Parent Compound CHEMBL4302047
Active Moiety CHEMBL4302047
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

290.4
MW (Da)
1.76
ALogP
3
HBA
4
HBD
91.0
PSA (Ų)
0.46
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 C16H28Cl2N4O
MW 363.33
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase, inducible
CHEMBL3464
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 170.0 nM 6.77 Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincuba... 29689474

Literature References

PubMed DOI Target Context # Activities
29689474 10.1016/j.ejmech.2018.04.027 Unchecked 1
29689474 10.1016/j.ejmech.2018.04.027 Nitric oxide synthase 3 1
29689474 10.1016/j.ejmech.2018.04.027 Nitric oxide synthase, inducible 1

Data from ChEMBL 36 via Core Engine