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Compound Detail

CHEMBL3634778

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Cc1n[nH]c2cnc(-c3cncc(N4CCC(N)CC4)n3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634778
Phase Preclinical
Structure Type MOL
InChI Key GOURHBOOQWGQNN-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
1.65
ALogP
6
HBA
2
HBD
96.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H19N7
MW 309.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.40

Activity Summary

Ki 5 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 8.24 8.2333 5.8 3
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 8.05 8.05 9.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 5.8 nM 8.24 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-1 Ki = 5.8 nM 8.24 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-1 Ki = 6.0 nM 8.22 Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
Serine/threonine-protein kinase pim-3 Ki = 9.0 nM 8.05 Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
Serine/threonine-protein kinase pim-2 Ki = 170.0 nM 6.77 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