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Compound Detail

CHEMBL1782521

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O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782521
Phase Preclinical
Structure Type MOL
InChI Key JPSRNNAKSXAWPL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
13
Publications
0
Known Names

Molecular Properties

353.2
MW (Da)
3.31
ALogP
4
HBA
3
HBD
74.5
PSA (Ų)
0.79
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 C15H17BrN2O3
MW 353.22
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.29

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.7 7.7 20.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 6.72 6.72 190.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.1 mL.min-1.g-1 Rattus norvegicus
CL 9.9 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 20.0 nM 7.7 Inhibition of human Pim1 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 45 min... 21507633
Serine/threonine-protein kinase pim-2 IC50 = 190.0 nM 6.72 Inhibition of human Pim2 using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 90 min... 21507633

Literature References

PubMed DOI Target Context # Activities
21507633 10.1016/j.bmcl.2011.03.030 Serine/threonine-protein kinase pim-1 2
21507633 10.1016/j.bmcl.2011.03.030 Serine/threonine-protein kinase pim-2 2
21507633 10.1016/j.bmcl.2011.03.030 Liver microsomes 2
21507633 10.1016/j.bmcl.2011.03.030 Serine/threonine-protein kinase pim-3 1
21507633 10.1016/j.bmcl.2011.03.030 Myosin-IIIb 1
21507633 10.1016/j.bmcl.2011.03.030 Casein kinase II subunit alpha 1
21507633 10.1016/j.bmcl.2011.03.030 Casein kinase II subunit alpha' 1
21507633 10.1016/j.bmcl.2011.03.030 No relevant target 1
21507633 10.1016/j.bmcl.2011.03.030 Cytochrome P450 1A2 1
21507633 10.1016/j.bmcl.2011.03.030 Cytochrome P450 2C9 1
21507633 10.1016/j.bmcl.2011.03.030 Cytochrome P450 2C19 1
21507633 10.1016/j.bmcl.2011.03.030 Cytochrome P450 2D6 1
21507633 10.1016/j.bmcl.2011.03.030 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine