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Compound Detail

CHEMBL3634761

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CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3634761
Phase Preclinical
Structure Type MOL
InChI Key BVEIZVVTRHJPMZ-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
3
PK Parameters
9
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
2.31
ALogP
7
HBA
2
HBD
87.5
PSA (Ų)
0.57
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 C20H22N8
MW 374.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.76

Activity Summary

Ki 5 meas. best 10.39
IC50 3 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.39 10.39 0.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 10.14 10.14 0.1 3
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 9.32 9.32 0.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.11 6.19 77.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
CL 150.0 mL.min-1.kg-1 Rattus norvegicus
F 1.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 0.041 nM 10.39 Inhibition of Pim3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
Serine/threonine-protein kinase pim-1 Ki = 0.073 nM 10.14 Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
Serine/threonine-protein kinase pim-1 Ki = 0.073 nM 10.14 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-1 Ki = 0.073 nM 10.14 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-2 Ki = 0.473 nM 9.32 Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 26459208
NON-PROTEIN TARGET IC50 = 77.0 nM 7.11 Cytotoxicity against interleukin-3 independent mouse BA/F3 cells expressing PIM1... 26459208
NON-PROTEIN TARGET IC50 = 640.0 nM 6.19 Cytotoxicity against human MM1S cells after 72 hrs by CellTiter-Glo assay 26459208
NON-PROTEIN TARGET IC50 = 5400.0 nM 5.27 Cytotoxicity against wild type interleukin-3 dependent mouse BA/F3 cells after 7... 26459208

Literature References

PubMed DOI Target Context # Activities
26459208 10.1016/j.bmcl.2015.09.052 NON-PROTEIN TARGET 3
26459208 10.1016/j.bmcl.2015.09.052 Rattus norvegicus 2
26459208 10.1016/j.bmcl.2015.09.052 MDCK 2
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
26459208 10.1016/j.bmcl.2015.09.052 BaF3 1
26459208 10.1016/j.bmcl.2015.09.052 Plasma 1
26459208 10.1016/j.bmcl.2015.09.052 Liver microsome 1

Data from ChEMBL 36 via Core Engine