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Compound Detail

CHEMBL1652707

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O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652707
Phase Preclinical
Structure Type MOL
InChI Key PZXKXPGUQKOESU-UHFFFAOYSA-N
15
Targets
22
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

367.8
MW (Da)
5.02
ALogP
4
HBA
2
HBD
75.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11ClFN3O2
MW 367.77
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.47

Activity Summary

IC50 22 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 8.4 8.4 4.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.4 7.5086 4.0 7
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 7.37 7.37 43.0 1
Jurkat
CHEMBL397
 IC50 5.57 5.57 2700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.51 5.495 3100.0 2
A-375
CHEMBL613859
 IC50 5.5 5.5 3200.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.44 5.44 3600.0 1
LNCaP
CHEMBL612518
 IC50 5.34 5.34 4600.0 1
PC-3
CHEMBL390
 IC50 5.31 5.31 4900.0 1
K562
CHEMBL385
 IC50 5.3 5.3 5000.0 1
HCT-116
CHEMBL394
 IC50 5.22 5.22 6000.0 1
MDA-MB-231
CHEMBL400
 IC50 5.21 5.21 6100.0 1
A549
CHEMBL392
 IC50 5.17 5.17 6800.0 1
BXPC-3
CHEMBL614530
 IC50 5.11 5.11 7700.0 1
MCF7
CHEMBL387
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II subunit alpha IC50 = 4.0 nM 8.4 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 4.0 nM 8.4 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II IC50 = 4.0 nM 8.4 Inhibition of human recombinant CK2 assessed as inhibition of [gamma33P]ATP inco... 21174434
Casein kinase II subunit alpha IC50 = 6.0 nM 8.22 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 6.0 nM 8.22 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha' IC50 = 43.0 nM 7.37 Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cell... 37077385
Casein kinase II subunit alpha IC50 = 220.0 nM 6.66 Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells... 37077385
Casein kinase II subunit alpha IC50 = 464.0 nM 6.33 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II subunit alpha IC50 = 464.0 nM 6.33 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Jurkat IC50 = 2700.0 nM 5.57 Antiproliferative activity against human Jurkat cells after 4 days by alamar blu... 21174434
NON-PROTEIN TARGET IC50 = 3100.0 nM 5.51 Antiproliferative activity against human H1299 cells after 4 days by alamar blue... 21174434
A-375 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human A375 cells after 4 days by alamar blue ... 21174434
NON-PROTEIN TARGET IC50 = 3300.0 nM 5.48 Antiproliferative activity against human Hs 578T cells after 4 days by alamar bl... 21174434
MIA PaCa-2 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human MIAPaCa2 cells after 4 days by alamar b... 21174434
LNCaP IC50 = 4600.0 nM 5.34 Antiproliferative activity against human LNCAP cells after 4 days by alamar blue... 21174434
PC-3 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human PC3 cells after 4 days by alamar blue a... 21174434
K562 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human K562 cells after 4 days by alamar blue ... 21174434
HCT-116 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human HCT116 cells after 4 days by alamar blu... 21174434
MDA-MB-231 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human MDA-MB-231 cells after 4 days by alamar... 21174434
A549 IC50 = 6800.0 nM 5.17 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