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Compound Detail

CHEMBL3959725

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Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3959725
Phase Preclinical
Structure Type MOL
InChI Key KIPSRZQNNGSYJE-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
3.43
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O
MW 349.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.49

Activity Summary

IC50 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 9.22 9.055 0.6 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 9.1 9.0067 0.8 3
Serine/threonine-protein kinase PIM
CHEMBL3559682
 IC50 6.96 6.96 110.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 86.0 mL.min-1.g-1 Rattus norvegicus
CL 70.0 mL.min-1.g-1 Homo sapiens
CL 11.67 mL.min-1.kg-1 Rattus norvegicus
F 6.0 % Rattus norvegicus
T1/2 4.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 IC50 = 0.6 nM 9.22 Inhibition of full length recombinant Pim-2 (unknown origin) assessed as reducti... 27285051
Serine/threonine-protein kinase pim-1 IC50 = 0.8 nM 9.1 Inhibition of full length recombinant Pim-1 (unknown origin) assessed as reducti... 27285051
Serine/threonine-protein kinase pim-1 IC50 = 1.1 nM 8.96 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase pim-1 IC50 = 1.1 nM 8.96 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase pim-2 IC50 = 1.3 nM 8.89 Homogeneous Time Resolved Fluorescence Assay (HTRF): The assay for the determina... -
Serine/threonine-protein kinase PIM IC50 = 110.0 nM 6.96 Inhibition of pan Pim in human KMS-12-BM cells assessed as reduction in phosphor... 27285051

Literature References

PubMed DOI Target Context # Activities
27285051 10.1021/acs.jmedchem.6b00610 ADMET 6
27285051 10.1021/acs.jmedchem.6b00610 Serine/threonine-protein kinase pim-1 1
27285051 10.1021/acs.jmedchem.6b00610 Serine/threonine-protein kinase pim-2 1
27285051 10.1021/acs.jmedchem.6b00610 Serine/threonine-protein kinase PIM 1

Data from ChEMBL 36 via Core Engine