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Compound Detail

CHEMBL1652708

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O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652708
Phase Preclinical
Structure Type MOL
InChI Key ROVRRTZZCDGHGR-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

333.3
MW (Da)
4.36
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12FN3O2
MW 333.32
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.27

Activity Summary

IC50 14 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 8.3 8.3 5.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.3 6.766 5.0 5
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 6.75 6.75 180.0 1
Jurkat
CHEMBL397
 IC50 5.5 5.5 3200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.23 5.155 5900.0 2
MIA PaCa-2
CHEMBL614725
 IC50 5.22 5.22 6000.0 1
HCT-116
CHEMBL394
 IC50 5.12 5.12 7600.0 1
PC-3
CHEMBL390
 IC50 5.04 5.04 9200.0 1
A549
CHEMBL392
 IC50 4.78 4.78 16700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 5.0 nM 8.3 Inhibition of human recombinant CK2 assessed as inhibition of [gamma33P]ATP inco... 21174434
Casein kinase II subunit alpha IC50 = 5.0 nM 8.3 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 5.0 nM 8.3 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha' IC50 = 180.0 nM 6.75 Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cell... 37077385
Casein kinase II subunit alpha IC50 = 680.0 nM 6.17 Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells... 37077385
Casein kinase II subunit alpha IC50 = 2933.0 nM 5.53 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II subunit alpha IC50 = 2933.0 nM 5.53 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Jurkat IC50 = 3200.0 nM 5.5 Antiproliferative activity against human Jurkat cells after 4 days by alamar blu... 21174434
NON-PROTEIN TARGET IC50 = 5900.0 nM 5.23 Antiproliferative activity against human Hs 578T cells after 4 days by alamar bl... 21174434
MIA PaCa-2 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human MIAPaCa2 cells after 4 days by alamar b... 21174434
HCT-116 IC50 = 7600.0 nM 5.12 Antiproliferative activity against human HCT116 cells after 4 days by alamar blu... 21174434
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 Antiproliferative activity against human H1299 cells after 4 days by alamar blue... 21174434
PC-3 IC50 = 9200.0 nM 5.04 Antiproliferative activity against human PC3 cells after 4 days by alamar blue a... 21174434
A549 IC50 = 16700.0 nM 4.78 Antiproliferative activity against human A549 cells after 4 days by alamar blue ... 21174434

Literature References

PubMed DOI Target Context # Activities
21174434 10.1021/jm101251q NON-PROTEIN TARGET 2
37077385 10.1021/acsmedchemlett.2c00530 Casein kinase II subunit alpha 2
37077385 10.1021/acsmedchemlett.2c00530 Casein kinase II subunit alpha' 2
21174434 10.1021/jm101251q Casein kinase II 1
21174434 10.1021/jm101251q PC-3 1
21174434 10.1021/jm101251q LNCaP 1
21174434 10.1021/jm101251q BXPC-3 1
21174434 10.1021/jm101251q MIA PaCa-2 1
21174434 10.1021/jm101251q A549 1
21174434 10.1021/jm101251q Jurkat 1
21174434 10.1021/jm101251q K562 1
21174434 10.1021/jm101251q MCF7 1
21174434 10.1021/jm101251q MDA-MB-231 1
21174434 10.1021/jm101251q HCT-116 1
21174434 10.1021/jm101251q A-375 1
37077385 10.1021/acsmedchemlett.2c00530 No relevant target 1

Data from ChEMBL 36 via Core Engine