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Compound Detail

CHEMBL5612022

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O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ncc(Br)cn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5612022
Phase Preclinical
Structure Type MOL
InChI Key FARRDVPMFIODCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

438.3
MW (Da)
4.05
ALogP
4
HBA
0
HBD
55.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20BrN3O2
MW 438.33
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

Kd 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Heme oxygenase 1
CHEMBL2823
 Kd 5.85 5.85 1420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Heme oxygenase 1 Kd = 1420.0 nM 5.85 Binding affinity to avi-tagged HO-1 (unknown origin) assessed as dissociation co... 39291011

Literature References

PubMed DOI Target Context # Activities
39291011 10.1021/acsmedchemlett.4c00121 Heme oxygenase 1 1
39291011 10.1021/acsmedchemlett.4c00121 Heme oxygenase 2 1
39291011 10.1021/acsmedchemlett.4c00121 Unchecked 1

Data from ChEMBL 36 via Core Engine