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Compound Detail

CHEMBL4224859

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CC(C)Nc1ccc2cnn(-c3cncc(-c4ccc(C(=O)O)c(F)c4)n3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4224859
Phase Preclinical
Structure Type MOL
InChI Key GIMGRIKBHQXFGE-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
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 -1.62

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.15 7.45 7.0 2
Serine/threonine-protein kinase pim-3
CHEMBL5407
 IC50 7.55 7.55 28.0 1
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 IC50 6.66 6.66 220.0 1
HCT-116
CHEMBL394
 IC50 5.6 5.6 2500.0 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
 IC50 5.55 5.55 2800.0 1
DLD-1
CHEMBL614285
 IC50 5.55 5.55 2800.0 1
Murine hepatitis virus
CHEMBL613733
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha IC50 = 7.0 nM 8.15 Inhibition of recombinant human full length N-terminal His6-tagged CK2alpha expr... 29559278
Serine/threonine-protein kinase pim-3 IC50 = 28.0 nM 7.55 Inhibition of Nano Luc-fused PIM3 (unknown origin) expressed in HEK293 cells usi... 38199328
Unchecked IC50 = 30.0 nM 7.52 Inhibition of Nano Luc-fused CSNK2A (unknown origin) expressed in HEK293 cells u... 38199328
Casein kinase II subunit alpha IC50 = 180.0 nM 6.75 Inhibition of CK2alpha in human HCT116 or human DLD1 cells assessed as decrease ... 29559278
Serine/threonine-protein kinase pim-1 IC50 = 220.0 nM 6.66 Inhibition of human PIM1 29559278
HCT-116 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human HCT116 cells after 72 hrs by alamar blu... 29559278
Serine/threonine-protein kinase pim-2 IC50 = 2800.0 nM 5.55 Inhibition of human PIM2 29559278
DLD-1 IC50 = 2800.0 nM 5.55 Antiproliferative activity against human DLD1 cells after 72 hrs by alamar blue ... 29559278
Murine hepatitis virus IC50 = 3000.0 nM 5.52 Antiviral activity against MHV expressing nLuc infected in human DB cells assess... 38199328

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 Unchecked 2
38199328 10.1016/j.bmcl.2024.129617 Unchecked 2
29559278 10.1016/j.bmcl.2018.03.018 Serine/threonine-protein kinase pim-1 1
29559278 10.1016/j.bmcl.2018.03.018 Serine/threonine-protein kinase pim-2 1
29559278 10.1016/j.bmcl.2018.03.018 DLD-1 1
29559278 10.1016/j.bmcl.2018.03.018 HCT-116 1
38199328 10.1016/j.bmcl.2024.129617 Serine/threonine-protein kinase pim-3 1
38199328 10.1016/j.bmcl.2024.129617 Murine hepatitis virus 1

Data from ChEMBL 36 via Core Engine