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Compound Detail

CHEMBL4227817

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CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)cc4F)n3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4227817
Phase Preclinical
Structure Type MOL
InChI Key PLGUCBXOJHSJEN-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.14
ALogP
6
HBA
2
HBD
92.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18FN5O2
MW 391.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.59

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.3 7.385 5.0 2
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.7 5.985 200.0 2
HCT-116
CHEMBL394
 IC50 5.57 5.57 2700.0 1
DLD-1
CHEMBL614285
 IC50 5.57 5.57 2700.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 5.07 4.865 8600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha IC50 = 5.0 nM 8.3 Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expr... 29559278
Serine/threonine-protein kinase pim-1 IC50 = 200.0 nM 6.7 Inhibition of human PIM1 29559278
Casein kinase II subunit alpha IC50 = 340.0 nM 6.47 Inhibition of CK2alpha in human HCT116 or human DLD1 cells assessed as decrease ... 29559278
DLD-1 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human DLD1 cells after 72 hrs by alamar blue ... 29559278
HCT-116 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human HCT116 cells after 72 hrs by alamar blu... 29559278
Serine/threonine-protein kinase pim-1 IC50 = 5400.0 nM 5.27 Inhibition of PIM1 (unknown origin) expressed in human U2OS cells assessed as re... 29559278
Serine/threonine-protein kinase pim-2 IC50 = 8600.0 nM 5.07 Inhibition of human PIM2 29559278
Serine/threonine-protein kinase pim-2 IC50 = 22000.0 nM 4.66 Inhibition of PIM2 (unknown origin) expressed in human U2OS cells assessed as re... 29559278

Literature References

PubMed DOI Target Context # Activities
29559278 10.1016/j.bmcl.2018.03.018 Casein kinase II subunit alpha 3
29559278 10.1016/j.bmcl.2018.03.018 Serine/threonine-protein kinase pim-1 2
29559278 10.1016/j.bmcl.2018.03.018 Serine/threonine-protein kinase pim-2 2
29559278 10.1016/j.bmcl.2018.03.018 Unchecked 2
29559278 10.1016/j.bmcl.2018.03.018 DLD-1 1
29559278 10.1016/j.bmcl.2018.03.018 HCT-116 1

Data from ChEMBL 36 via Core Engine