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Compound Detail

CHEMBL3956461

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CCn1cc(-c2cc3c(-c4cccc(N5CCN(C)CC5)n4)n[nH]c3cn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3956461
Phase Preclinical
Structure Type MOL
InChI Key WKPYUMZOLALQOY-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
2.66
ALogP
7
HBA
1
HBD
78.8
PSA (Ų)
0.58
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 C21H24N8
MW 388.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.85

Activity Summary

Ki 5 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.0 10.0 0.1 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 9.57 9.5533 0.3 3
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 8.52 8.52 3.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-3 Ki = 0.1 nM 10.0 Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-1 Ki = 0.268 nM 9.57 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-1 Ki = 0.268 nM 9.57 PIM Kinase Binding Activity Assay: PIM-1, PIM-2, and PIM-3 enzymes were generate... -
Serine/threonine-protein kinase pim-1 Ki = 0.3 nM 9.52 Inhibition of PIM1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037
Serine/threonine-protein kinase pim-2 Ki = 3.0 nM 8.52 Inhibition of PIM2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after... 28445037

Literature References

PubMed DOI Target Context # Activities
28445037 10.1021/acs.jmedchem.7b00418 ADMET 4
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