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Compound Detail

CHEMBL469203

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O=C(c1ccc([N+](=O)[O-])cc1)C(Br)C(Br)c1ccnc2ccccc12

Basic Information

ChEMBL ID CHEMBL469203
Phase Preclinical
Structure Type MOL
InChI Key OVEVOPGYRGCOMR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

464.1
MW (Da)
5.23
ALogP
4
HBA
0
HBD
73.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12Br2N2O3
MW 464.11
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenylate cyclase
CHEMBL5755
IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenylate cyclase IC50 = 100000.0 nM 4.0 Inhibition of Spirulina platensis adenylyl cyclase assessed as cAMP level by cAM... 18630896

Literature References

PubMed DOI Target Context # Activities
18630896 10.1021/jm800481q Adenylate cyclase 1

Data from ChEMBL 36 via Core Engine