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Compound Detail

CHEMBL4556293

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COCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4556293
Phase Preclinical
Structure Type MOL
InChI Key BKDLGAKRAHVMNP-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
2.60
ALogP
10
HBA
2
HBD
101.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N8O2
MW 474.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.47

Activity Summary

IC50 3 meas. best 8.15
EC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.15 8.15 7.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 7.16 7.16 70.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 EC50 6.58 6.58 262.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 5.26 5.26 5530.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 21.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 7.0 nM 8.15 Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) ... 30802730
Serine/threonine-protein kinase pim-3 IC50 = 70.0 nM 7.16 Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARK... 30802730
Serine/threonine-protein kinase pim-1 EC50 = 262.0 nM 6.58 Inhibition of PIM1 in human NCI-H1299 cells assessed as reduction in BAD phospho... 30802730
Serine/threonine-protein kinase pim-2 IC50 = 5530.0 nM 5.26 Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) ... 30802730

Literature References

PubMed DOI Target Context # Activities
30802730 10.1016/j.ejmech.2019.02.022 SK-MEL19 7
30802730 10.1016/j.ejmech.2019.02.022 MDA-MB-231 5
30802730 10.1016/j.ejmech.2019.02.022 PC-3 4
30802730 10.1016/j.ejmech.2019.02.022 MV4-11 4
30802730 10.1016/j.ejmech.2019.02.022 Serine/threonine-protein kinase pim-1 4
30802730 10.1016/j.ejmech.2019.02.022 JeKo-1 4
30802730 10.1016/j.ejmech.2019.02.022 Unchecked 3
30802730 10.1016/j.ejmech.2019.02.022 MIA PaCa-2 3
30802730 10.1016/j.ejmech.2019.02.022 T47D 3
30802730 10.1016/j.ejmech.2019.02.022 U-87 MG 3
30802730 10.1016/j.ejmech.2019.02.022 HCT-116 2
30802730 10.1016/j.ejmech.2019.02.022 ADMET 2
30802730 10.1016/j.ejmech.2019.02.022 Raji 2
30802730 10.1016/j.ejmech.2019.02.022 DU-145 2
30802730 10.1016/j.ejmech.2019.02.022 Serine/threonine-protein kinase pim-3 2
30802730 10.1016/j.ejmech.2019.02.022 Fibroblast growth factor receptor 1 1
30802730 10.1016/j.ejmech.2019.02.022 Insulin-like growth factor 1 receptor 1
30802730 10.1016/j.ejmech.2019.02.022 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30802730 10.1016/j.ejmech.2019.02.022 Focal adhesion kinase 1 1
30802730 10.1016/j.ejmech.2019.02.022 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine