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Compound Detail

CHEMBL1682106

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CC(=O)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4ccc[nH]4)ccc3O)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682106
Phase Preclinical
Structure Type MOL
InChI Key FVRIVUIROSKYRU-YRNVUSSQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.14
ALogP
5
HBA
2
HBD
76.6
PSA (Ų)
0.44
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 C26H27N3O3
MW 429.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.68

Activity Summary

IC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1700.0 nM 5.77 Inhibition of Nitric oxide synthase activity in mouse BV2 cells assessed as LPS-... 21377368

Literature References

PubMed DOI Target Context # Activities
21377368 10.1016/j.bmc.2011.02.004 Unchecked 2
21377368 10.1016/j.bmc.2011.02.004 DU-145 1
21377368 10.1016/j.bmc.2011.02.004 KB 1
21377368 10.1016/j.bmc.2011.02.004 A549 1
21377368 10.1016/j.bmc.2011.02.004 HCT-8 1

Data from ChEMBL 36 via Core Engine