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Compound Detail

CHEMBL3233517

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CCCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233517
Phase Preclinical
Structure Type MOL
InChI Key CSXXIFVIFCAYQC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
6.37
ALogP
6
HBA
1
HBD
103.2
PSA (Ų)
0.15
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 C28H26N4O4
MW 482.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 7.8
Ki 1 meas. best 7.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.87 7.87 13.4 1
Unchecked
CHEMBL612545
 IC50 7.8 7.8 15.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 13.42 nM 7.87 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in VSMC of Sp... 24613628
Unchecked IC50 = 15.74 nM 7.8 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