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Compound Detail

CHEMBL3652000

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Nc1ccc(C2CCCCC2)nc1C(=O)Nc1cnccc1[C@@H]1CCC[C@H](N)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3652000
Phase Preclinical
Structure Type MOL
InChI Key AKRXLINEJRYTHQ-SJORKVTESA-N
3
Targets
6
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.34
ALogP
5
HBA
3
HBD
106.9
PSA (Ų)
0.72
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 C23H31N5O
MW 393.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.42

Activity Summary

IC50 3 meas. best 8.3
Ki 3 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 8.3 8.3 5.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 8.3 8.3 5.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 7.85 7.85 14.0 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
 Ki 7.85 7.85 14.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 7.66 7.66 22.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 7.64 7.64 23.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 47.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Homo sapiens
T1/2 0.1333 hr Rattus norvegicus
T1/2 1.417 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 = 5.0 nM 8.3 ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a lu... -
Serine/threonine-protein kinase pim-1 Ki = 5.0 nM 8.3 Inhibition of PIM1 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as subst... 26505898
Serine/threonine-protein kinase pim-3 IC50 = 14.0 nM 7.85 ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a lu... -
Serine/threonine-protein kinase pim-3 Ki = 14.0 nM 7.85 Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as subst... 26505898
Serine/threonine-protein kinase pim-2 IC50 = 22.0 nM 7.66 ATP Depletion Assay: The activity of PIM1, PIM2, and PIM3 is measured using a lu... -
Serine/threonine-protein kinase pim-2 Ki = 23.0 nM 7.64 Inhibition of PIM2 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as subst... 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

Data from ChEMBL 36 via Core Engine