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Compound Detail

CHEMBL1652704

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O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652704
Phase Preclinical
Structure Type MOL
InChI Key XNRLOZWUTBNQJG-UHFFFAOYSA-N
11
Targets
16
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
4.14
ALogP
4
HBA
2
HBD
75.1
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 C21H17N3O2
MW 343.39
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.76

Activity Summary

IC50 16 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase II
CHEMBL2095191
 IC50 8.52 8.52 3.0 1
Casein kinase II subunit alpha
CHEMBL3629
 IC50 8.52 7.188 3.0 5
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 7.47 7.47 34.0 1
MIA PaCa-2
CHEMBL614725
 IC50 5.28 5.28 5200.0 1
LNCaP
CHEMBL612518
 IC50 5.07 5.07 8600.0 1
Jurkat
CHEMBL397
 IC50 4.96 4.96 11100.0 1
HCT-116
CHEMBL394
 IC50 4.88 4.88 13200.0 1
MCF7
CHEMBL387
 IC50 4.83 4.83 14700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.78 4.73 16500.0 2
PC-3
CHEMBL390
 IC50 4.63 4.63 23600.0 1
A549
CHEMBL392
 IC50 4.33 4.33 47000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase II IC50 = 3.0 nM 8.52 Inhibition of human recombinant CK2 assessed as inhibition of [gamma33P]ATP inco... 21174434
Casein kinase II subunit alpha IC50 = 3.0 nM 8.52 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha IC50 = 3.0 nM 8.52 In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a vol... -
Casein kinase II subunit alpha' IC50 = 34.0 nM 7.47 Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cell... 37077385
Casein kinase II subunit alpha IC50 = 260.0 nM 6.58 Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells... 37077385
Casein kinase II subunit alpha IC50 = 688.0 nM 6.16 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
Casein kinase II subunit alpha IC50 = 688.0 nM 6.16 Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta... -
MIA PaCa-2 IC50 = 5200.0 nM 5.28 Antiproliferative activity against human MIAPaCa2 cells after 4 days by alamar b... 21174434
LNCaP IC50 = 8600.0 nM 5.07 Antiproliferative activity against human LNCAP cells after 4 days by alamar blue... 21174434
Jurkat IC50 = 11100.0 nM 4.96 Antiproliferative activity against human Jurkat cells after 4 days by alamar blu... 21174434
HCT-116 IC50 = 13200.0 nM 4.88 Antiproliferative activity against human HCT116 cells after 4 days by alamar blu... 21174434
MCF7 IC50 = 14700.0 nM 4.83 Antiproliferative activity against human MCF7 cells after 4 days by alamar blue ... 21174434
NON-PROTEIN TARGET IC50 = 16500.0 nM 4.78 Antiproliferative activity against human Hs 578T cells after 4 days by alamar bl... 21174434
NON-PROTEIN TARGET IC50 = 21000.0 nM 4.68 Antiproliferative activity against human H1299 cells after 4 days by alamar blue... 21174434
PC-3 IC50 = 23600.0 nM 4.63 Antiproliferative activity against human PC3 cells after 4 days by alamar blue a... 21174434
A549 IC50 = 47000.0 nM 4.33 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