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Compound Detail

CHEMBL3634769

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CCn1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634769
Phase Preclinical
Structure Type MOL
InChI Key BAUZKJYZGGFFLL-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
1.67
ALogP
8
HBA
2
HBD
104.6
PSA (Ų)
0.53
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 C21H22N8O
MW 402.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.20

Activity Summary

Ki 5 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.82 10.82 0.0 3
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.15 10.15 0.1 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 9.84 9.84 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 0.015 nM 10.82 Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
Serine/threonine-protein kinase pim-1 Ki = 0.015 nM 10.82 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-1 Ki = 0.015 nM 10.82 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-3 Ki = 0.07 nM 10.15 Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
Serine/threonine-protein kinase pim-2 Ki = 0.145 nM 9.84 Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208

Literature References

PubMed DOI Target Context # Activities
26459208 10.1016/j.bmcl.2015.09.052 Serine/threonine-protein kinase pim-1 1
26459208 10.1016/j.bmcl.2015.09.052 Serine/threonine-protein kinase pim-2 1
26459208 10.1016/j.bmcl.2015.09.052 Serine/threonine-protein kinase pim-3 1

Data from ChEMBL 36 via Core Engine