Compound Detail

CHEMBL1652737

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C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnccc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1652737
Phase	Preclinical
Structure Type	MOL
InChI Key	OHDIEDKKBOQSGF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

339.4

MW (Da)

4.21

ALogP

HBA

HBD

75.1

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H13N3O2
MW	339.35
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.24

Activity Summary

IC50 18 meas. best 8.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase II subunit alpha CHEMBL3629	IC50	8.52	7.84	3.0	4
Casein kinase II CHEMBL2095191	IC50	8.15	8.15	7.0	1
MCF7 CHEMBL387	IC50	5.85	5.85	1400.0	1
Jurkat CHEMBL397	IC50	5.55	5.55	2800.0	1
K562 CHEMBL385	IC50	5.48	5.48	3300.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.43	5.415	3700.0	2
BXPC-3 CHEMBL614530	IC50	5.43	5.43	3700.0	1
MIA PaCa-2 CHEMBL614725	IC50	5.41	5.41	3900.0	1
A-375 CHEMBL613859	IC50	5.13	5.13	7400.0	1
HCT-116 CHEMBL394	IC50	4.97	4.97	10800.0	1
MDA-MB-231 CHEMBL400	IC50	4.93	4.93	11800.0	1
PC-3 CHEMBL390	IC50	4.78	4.78	16800.0	1
LNCaP CHEMBL612518	IC50	4.77	4.77	17100.0	1
A549 CHEMBL392	IC50	4.52	4.52	30200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
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	IC50	=	7.0	nM	8.15	Inhibition of human recombinant CK2 assessed as inhibition of [gamma33P]ATP inco...	21174434
Casein kinase II subunit alpha	IC50	=	70.0	nM	7.16	Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta...	-
Casein kinase II subunit alpha	IC50	=	70.0	nM	7.16	Modulation of Endogenous Assay: The human leukemia Jurkat T-cell line was mainta...	-
MCF7	IC50	=	1400.0	nM	5.85	Antiproliferative activity against human MCF7 cells after 4 days by alamar blue ...	21174434
Jurkat	IC50	=	2800.0	nM	5.55	Antiproliferative activity against human Jurkat cells after 4 days by alamar blu...	21174434
K562	IC50	=	3300.0	nM	5.48	Antiproliferative activity against human K562 cells after 4 days by alamar blue ...	21174434
NON-PROTEIN TARGET	IC50	=	3700.0	nM	5.43	Antiproliferative activity against human H1299 cells after 4 days by alamar blue...	21174434
BXPC-3	IC50	=	3700.0	nM	5.43	Antiproliferative activity against human BxPC3 cells after 4 days by alamar blue...	21174434
MIA PaCa-2	IC50	=	3900.0	nM	5.41	Antiproliferative activity against human MIAPaCa2 cells after 4 days by alamar b...	21174434
NON-PROTEIN TARGET	IC50	=	4000.0	nM	5.4	Antiproliferative activity against human Hs 578T cells after 4 days by alamar bl...	21174434
A-375	IC50	=	7400.0	nM	5.13	Antiproliferative activity against human A375 cells after 4 days by alamar blue ...	21174434
HCT-116	IC50	=	10800.0	nM	4.97	Antiproliferative activity against human HCT116 cells after 4 days by alamar blu...	21174434
MDA-MB-231	IC50	=	11800.0	nM	4.93	Antiproliferative activity against human MDA-MB-231 cells after 4 days by alamar...	21174434
PC-3	IC50	=	16800.0	nM	4.78	Antiproliferative activity against human PC3 cells after 4 days by alamar blue a...	21174434
LNCaP	IC50	=	17100.0	nM	4.77	Antiproliferative activity against human LNCAP cells after 4 days by alamar blue...	21174434
A549	IC50	=	30200.0	nM	4.52	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
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

Data from ChEMBL 36 via Core Engine