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Compound Detail

CHEMBL4177347

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

Basic Information

ChEMBL ID CHEMBL4177347
Phase Preclinical
Structure Type MOL
InChI Key DQFTYFXYCJSVDC-ZSOSHZMMSA-N
Parent Compound CHEMBL4300111
Active Moiety CHEMBL4300111
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
-0.02
ALogP
4
HBA
7
HBD
152.9
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H30Cl3N7O
MW 442.82
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.17

Activity Summary

IC50 1 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nitric oxide synthase, inducible
CHEMBL3464
 IC50 6.35 6.35 450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nitric oxide synthase, inducible IC50 = 450.0 nM 6.35 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