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Compound Detail

CHEMBL3676290

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N[C@H]1CCC[C@@H](c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3676290
Phase Preclinical
Structure Type MOL
InChI Key LYAZTMOXEBYWIS-OLZOCXBDSA-N
4
Targets
6
Activities
3
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
4.72
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.65
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 C21H20F2N4OS
MW 414.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 8.7
Ki 2 meas. best 8.4
EC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.7 8.7 2.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 8.4 8.4 4.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 8.4 8.4 4.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 7.54 7.54 29.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 7.54 7.54 29.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.3 5.3 5000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 8.0 mL.min-1.kg-1 Homo sapiens
T1/2 1.417 hr Rattus norvegicus
T1/2 2.017 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 2.0 nM 8.7 Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin b... -
Serine/threonine-protein kinase pim-3 IC50 = 4.0 nM 8.4 Depletion Assay: The activity of PIM3 is measured using a luciferase-luciferin b... -
Serine/threonine-protein kinase pim-3 Ki = 4.0 nM 8.4 Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as subst... 26505898
Serine/threonine-protein kinase pim-2 IC50 = 29.0 nM 7.54 Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin b... -
Serine/threonine-protein kinase pim-2 Ki = 29.0 nM 7.54 Inhibition of PIM2 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as subst... 26505898
NON-PROTEIN TARGET EC50 = 5000.0 nM 5.3 Antiproliferative activity against luciferase expressing human KMS11 cells after... 26505898

Literature References

PubMed DOI Target Context # Activities
26505898 10.1021/acs.jmedchem.5b01275 Liver microsome 6
26505898 10.1021/acs.jmedchem.5b01275 Serine/threonine-protein kinase pim-1 1
26505898 10.1021/acs.jmedchem.5b01275 Serine/threonine-protein kinase pim-2 1
26505898 10.1021/acs.jmedchem.5b01275 Serine/threonine-protein kinase pim-3 1
26505898 10.1021/acs.jmedchem.5b01275 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine