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Compound Detail

CHEMBL3676285

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Nc1sc(-c2c(F)cccc2F)nc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3676285
Phase Preclinical
Structure Type MOL
InChI Key OXMLPWDSSOSNEW-NSHDSACASA-N
4
Targets
7
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
3.25
ALogP
7
HBA
3
HBD
110.2
PSA (Ų)
0.59
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 C20H20F2N6OS
MW 430.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.48

Activity Summary

IC50 4 meas. best 9.0
Ki 3 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 11.0 11.0 0.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 10.7 10.7 0.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 10.3 10.3 0.1 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 9.0 9.0 1.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.7 8.7 2.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 8.7 8.7 2.0 1
MM1.S
CHEMBL4296471
 IC50 7.3 7.3 50.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
F 23.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 0.01 nM 11.0 Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 min... 30715878
Serine/threonine-protein kinase pim-3 Ki = 0.02 nM 10.7 Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 min... 30715878
Serine/threonine-protein kinase pim-2 Ki = 0.05 nM 10.3 Inhibition of recombinant human PIM2 using FAM-pimtide as substrate after 90 min... 30715878
Serine/threonine-protein kinase pim-1 IC50 = 1.0 nM 9.0 Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin b... -
Serine/threonine-protein kinase pim-2 IC50 = 2.0 nM 8.7 Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin b... -
Serine/threonine-protein kinase pim-3 IC50 = 2.0 nM 8.7 Depletion Assay: The activity of PIM3 is measured using a luciferase-luciferin b... -
MM1.S IC50 = 50.0 nM 7.3 Antiproliferative activity against human MM1S cells after 72 hrs by CellTiter-Gl... 30715878

Literature References

PubMed DOI Target Context # Activities
30715878 10.1021/acs.jmedchem.8b01857 ADMET 5
30715878 10.1021/acs.jmedchem.8b01857 RPMI-8226 4
30715878 10.1021/acs.jmedchem.8b01857 MM1.S 3
30715878 10.1021/acs.jmedchem.8b01857 NCI-H929 2
30715878 10.1021/acs.jmedchem.8b01857 OPM-2 2
30715878 10.1021/acs.jmedchem.8b01857 Serine/threonine-protein kinase pim-1 1
30715878 10.1021/acs.jmedchem.8b01857 Serine/threonine-protein kinase pim-2 1
30715878 10.1021/acs.jmedchem.8b01857 Serine/threonine-protein kinase pim-3 1
30715878 10.1021/acs.jmedchem.8b01857 No relevant target 1

Data from ChEMBL 36 via Core Engine