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Compound Detail

CHEMBL1652738

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N#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1652738
Phase Preclinical
Structure Type MOL
InChI Key LRXAHARGWLKIQK-UHFFFAOYSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
4.10
ALogP
5
HBA
2
HBD
98.9
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 C20H12N4O2
MW 340.34
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.35

Activity Summary

IC50 13 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 8.4 7.39 4.0 3
Casein kinase II subunit alpha'
CHEMBL4070
 IC50 5.72 5.72 1900.0 1
BXPC-3
CHEMBL614530
 IC50 5.44 5.44 3600.0 1
K562
CHEMBL385
 IC50 5.04 5.04 9200.0 1
LNCaP
CHEMBL612518
 IC50 4.81 4.81 15500.0 1
Jurkat
CHEMBL397
 IC50 4.66 4.66 22000.0 1
PC-3
CHEMBL390
 IC50 4.58 4.58 26400.0 1
MDA-MB-231
CHEMBL400
 IC50 4.54 4.54 28700.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.45 4.45 35600.0 1
MCF7
CHEMBL387
 IC50 4.39 4.39 41000.0 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 = 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 subunit alpha' IC50 = 1900.0 nM 5.72 Inhibition of C-terminal Nano-Luc fused human CK2alpha' expressed in HEK293 cell... 37077385
BXPC-3 IC50 = 3600.0 nM 5.44 Antiproliferative activity against human BxPC3 cells after 4 days by alamar blue... 21174434
Casein kinase II subunit alpha IC50 = 4300.0 nM 5.37 Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells... 37077385
K562 IC50 = 9200.0 nM 5.04 Antiproliferative activity against human K562 cells after 4 days by alamar blue ... 21174434
LNCaP IC50 = 15500.0 nM 4.81 Antiproliferative activity against human LNCAP cells after 4 days by alamar blue... 21174434
Jurkat IC50 = 22000.0 nM 4.66 Antiproliferative activity against human Jurkat cells after 4 days by alamar blu... 21174434
PC-3 IC50 = 26400.0 nM 4.58 Antiproliferative activity against human PC3 cells after 4 days by alamar blue a... 21174434
MDA-MB-231 IC50 = 28700.0 nM 4.54 Antiproliferative activity against human MDA-MB-231 cells after 4 days by alamar... 21174434
NON-PROTEIN TARGET IC50 = 35600.0 nM 4.45 Antiproliferative activity against human Hs 578T cells after 4 days by alamar bl... 21174434
MCF7 IC50 = 41000.0 nM 4.39 Antiproliferative activity against human MCF7 cells after 4 days by alamar blue ... 21174434

Literature References

PubMed DOI Target Context # Activities
37077385 10.1021/acsmedchemlett.2c00530 Unchecked 9
37077385 10.1021/acsmedchemlett.2c00530 L-363 3
37077385 10.1021/acsmedchemlett.2c00530 AMO1 2
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 MDA-MB-231 1
37077385 10.1021/acsmedchemlett.2c00530 JJN-3 1
37077385 10.1021/acsmedchemlett.2c00530 No relevant target 1
21174434 10.1021/jm101251q A-375 1
21174434 10.1021/jm101251q HCT-116 1
21174434 10.1021/jm101251q Casein kinase II 1
21174434 10.1021/jm101251q MCF7 1
21174434 10.1021/jm101251q K562 1
21174434 10.1021/jm101251q Jurkat 1
21174434 10.1021/jm101251q A549 1
21174434 10.1021/jm101251q MIA PaCa-2 1
21174434 10.1021/jm101251q BXPC-3 1
21174434 10.1021/jm101251q LNCaP 1
21174434 10.1021/jm101251q PC-3 1

Data from ChEMBL 36 via Core Engine