Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3233518

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233518
Phase Preclinical
Structure Type MOL
InChI Key XPPYZFDVVIKEET-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
5.59
ALogP
6
HBA
1
HBD
103.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N4O4
MW 454.49
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.44

Activity Summary

IC50 1 meas. best 8.48
Ki 1 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.65 8.65 2.2 1
Unchecked
CHEMBL612545
 IC50 8.48 8.48 3.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.22 nM 8.65 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in VSMC of Sp... 24613628
Unchecked IC50 = 3.32 nM 8.48 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in VSMC of Sp... 24613628

Literature References

PubMed DOI Target Context # Activities
24613628 10.1016/j.bmc.2014.02.008 Unchecked 2
24613628 10.1016/j.bmc.2014.02.008 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine