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Compound Detail

CHEMBL3810085

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Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3810085
Phase Preclinical
Structure Type MOL
InChI Key VQGGQIGYLGHRNK-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
3.96
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19N5O
MW 369.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.58

Activity Summary

IC50 6 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.82 8.72 1.5 3
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.8 8.75 1.6 2
Serine/threonine-protein kinase PIM
CHEMBL3559682
 IC50 6.74 6.74 184.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 1.5 nM 8.82 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase pim-1 IC50 = 1.5 nM 8.82 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase pim-2 IC50 = 1.6 nM 8.8 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase pim-2 IC50 = 2.0 nM 8.7 Inhibition of human full-length Pim2 expressed in Escherichia coli assessed as p... 27096050
Serine/threonine-protein kinase pim-1 IC50 = 3.0 nM 8.52 Inhibition of human full-length Pim1 expressed in Escherichia coli assessed as p... 27096050
Serine/threonine-protein kinase PIM IC50 = 184.0 nM 6.74 Inhibition of Pim1/2 in human KMS-12-BM cells assessed as phosphorylation of ful... 27096050

Literature References

PubMed DOI Target Context # Activities
27096050 10.1021/acsmedchemlett.5b00403 Serine/threonine-protein kinase pim-1 1
27096050 10.1021/acsmedchemlett.5b00403 Serine/threonine-protein kinase pim-2 1
27096050 10.1021/acsmedchemlett.5b00403 Serine/threonine-protein kinase PIM 1

Data from ChEMBL 36 via Core Engine