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Compound Detail

CHEMBL3233516

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CCCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233516
Phase Preclinical
Structure Type MOL
InChI Key HVKRZMXJTYIQEY-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
5.98
ALogP
6
HBA
1
HBD
103.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O4
MW 468.51
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 8.99
Ki 1 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.01 9.01 1.0 1
Unchecked
CHEMBL612545
 IC50 8.99 8.99 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.97 nM 9.01 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in VSMC of Sp... 24613628
Unchecked IC50 = 1.03 nM 8.99 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 Rattus norvegicus 4
24613628 10.1016/j.bmc.2014.02.008 Unchecked 2

Data from ChEMBL 36 via Core Engine