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Compound Detail

CHEMBL1782526

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O=C(CC1CCNCC1)Nc1cc(Br)cc2cc(C(=O)O)oc12

Basic Information

ChEMBL ID CHEMBL1782526
Phase Preclinical
Structure Type MOL
InChI Key RYSQBFTZOVSXES-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

381.2
MW (Da)
3.22
ALogP
4
HBA
3
HBD
91.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17BrN2O4
MW 381.23
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
IC50 7.26 7.26 55.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
IC50 6.47 6.47 340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
21507633 10.1016/j.bmcl.2011.03.030 Serine/threonine-protein kinase pim-1 1
21507633 10.1016/j.bmcl.2011.03.030 Serine/threonine-protein kinase pim-2 1

Data from ChEMBL 36 via Core Engine