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Compound Detail

CHEMBL3634758

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Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634758
Phase Preclinical
Structure Type MOL
InChI Key UZSKGLPUMSUOBY-AWEZNQCLSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.35
ALogP
7
HBA
2
HBD
101.5
PSA (Ų)
0.57
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 C20H22N8
MW 374.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.67

Activity Summary

Ki 8 meas. best 10.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.82 10.76 0.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.22 10.22 0.1 4
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 9.7 9.645 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 0.015 nM 10.82 Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
Serine/threonine-protein kinase pim-3 Ki = 0.02 nM 10.7 Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-1 Ki = 0.06 nM 10.22 Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
Serine/threonine-protein kinase pim-1 Ki = 0.06 nM 10.22 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-1 Ki = 0.06 nM 10.22 Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-1 Ki = 0.06 nM 10.22 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-2 Ki = 0.2 nM 9.7 Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-2 Ki = 0.26 nM 9.59 Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208

Literature References

PubMed DOI Target Context # Activities
28445037 10.1021/acs.jmedchem.7b00418 ADMET 4
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
28445037 10.1021/acs.jmedchem.7b00418 Serine/threonine-protein kinase pim-1 1
28445037 10.1021/acs.jmedchem.7b00418 Serine/threonine-protein kinase pim-2 1
28445037 10.1021/acs.jmedchem.7b00418 Serine/threonine-protein kinase pim-3 1

Data from ChEMBL 36 via Core Engine