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Compound Detail

CHEMBL3676300

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

Basic Information

ChEMBL ID CHEMBL3676300
Phase Preclinical
Structure Type MOL
InChI Key YKTHPBIEPMMOPM-MJBXVCDLSA-N
5
Targets
7
Activities
3
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
4.97
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.62
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 C22H22F2N4OS
MW 428.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 9.0
EC50 2 meas. best 6.5
Ki 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 9.0 9.0 1.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 8.52 8.52 3.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 8.4 8.4 4.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 8.22 8.22 6.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 8.15 8.15 7.0 1
Unchecked
CHEMBL612545
 EC50 6.5 6.5 320.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.04 6.04 910.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
CL 6.0 mL.min-1.kg-1 Homo sapiens
T1/2 1.083 hr Rattus norvegicus
T1/2 3.0 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 = 1.0 nM 9.0 Depletion Assay: The activity of PIM1 is measured using a luciferase-luciferin b... -
Serine/threonine-protein kinase pim-3 IC50 = 3.0 nM 8.52 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 Ki = 6.0 nM 8.22 Inhibition of PIM2 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as subst... 26505898
Serine/threonine-protein kinase pim-2 IC50 = 7.0 nM 8.15 Depletion Assay: The activity of PIM2 is measured using a luciferase-luciferin b... -
Unchecked EC50 = 320.0 nM 6.5 Inhibition of PIM kinase in luciferase expressing human KMS11 cells assessed as ... 26505898
NON-PROTEIN TARGET EC50 = 910.0 nM 6.04 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
26505898 10.1021/acs.jmedchem.5b01275 Unchecked 1

Data from ChEMBL 36 via Core Engine