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Compound Detail

CHEMBL200528

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CC(=O)c1cccc(-c2cnc3ccc(NCC4CC4)nn23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL200528
Phase Preclinical
Structure Type MOL
InChI Key IVUBNTNWKIPCPS-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.42
ALogP
5
HBA
1
HBD
59.3
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H18N4O
MW 306.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.56

Activity Summary

IC50 9 meas. best 7.92
Kd 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 7.92 7.4467 12.0 3
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Kd 7.6 7.6 25.0 1
MOLM-13
CHEMBL3706572
 IC50 6.52 6.52 300.0 1
MV4-11
CHEMBL613835
 IC50 6.4 6.4 400.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 5.75 5.75 1800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.22 5.14 6000.0 2
K562
CHEMBL385
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 IC50 = 12.0 nM 7.92 Inhibition of PIM1 (unknown origin) 34607244
Serine/threonine-protein kinase pim-1 Kd = 25.0 nM 7.6 Binding affinity to non phosphorylated PIM1 16302800
Serine/threonine-protein kinase pim-1 IC50 = 61.0 nM 7.21 Inhibitory activity against PIM1 16302800
Serine/threonine-protein kinase pim-1 IC50 = 61.0 nM 7.21 Inhibition of Pim1 assessed as [32P] incorporation preincubated for 15 mins befo... 19414255
MOLM-13 IC50 = 300.0 nM 6.52 Growth inhibition of human MOLM13 cells after 48 hrs by WST-1 assay 22136433
MV4-11 IC50 = 400.0 nM 6.4 Growth inhibition of human MV4-11 cells after 48 hrs by WST-1 assay 22136433
Serine/threonine-protein kinase pim-2 IC50 = 1800.0 nM 5.75 Inhibition of PIM2 (unknown origin) 34607244
NON-PROTEIN TARGET IC50 = 6000.0 nM 5.22 Growth inhibition of human SEM cells after 48 hrs by WST-1 assay 22136433
K562 IC50 = 8000.0 nM 5.1 Growth inhibition of human K562 cells after 48 hrs by WST-1 assay 22136433
NON-PROTEIN TARGET IC50 = 8800.0 nM 5.06 Growth inhibition of human RS4:11 cells after 48 hrs by WST-1 assay 22136433

Literature References

PubMed DOI Target Context # Activities
16302800 10.1021/jm0504858 Serine/threonine-protein kinase pim-1 5
32787076 10.1021/acs.jmedchem.0c00898 Unchecked 3
22136433 10.1021/jm201286z NON-PROTEIN TARGET 2
32787076 10.1021/acs.jmedchem.0c00898 Bone morphogenetic protein receptor type-1B 1
34607244 10.1016/j.ejmech.2021.113867 Serine/threonine-protein kinase pim-2 1
32787076 10.1021/acs.jmedchem.0c00898 Dual specificity protein kinase CLK4 1
32787076 10.1021/acs.jmedchem.0c00898 Serine/threonine-protein kinase haspin 1
32787076 10.1021/acs.jmedchem.0c00898 Activin receptor type-2B 1
32787076 10.1021/acs.jmedchem.0c00898 Activin receptor type-1 1
32787076 10.1021/acs.jmedchem.0c00898 Bone morphogenetic protein receptor type-2 1
32787076 10.1021/acs.jmedchem.0c00898 TGF-beta receptor type-2 1
32787076 10.1021/acs.jmedchem.0c00898 Actin-related protein 2 1
32787076 10.1021/acs.jmedchem.0c00898 Bone morphogenetic protein receptor type-1A 1
32787076 10.1021/acs.jmedchem.0c00898 TGF-beta receptor type-1 1
32787076 10.1021/acs.jmedchem.0c00898 Activin receptor type-1B 1
32787076 10.1021/acs.jmedchem.0c00898 Activin receptor type-1-like 1
32787076 10.1021/acs.jmedchem.0c00898 Tyrosine-protein kinase JAK1 1
22136433 10.1021/jm201286z K562 1
22136433 10.1021/jm201286z MOLM-13 1
22136433 10.1021/jm201286z MV4-11 1

Data from ChEMBL 36 via Core Engine