Compound Detail

CHEMBL2041915

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Cc1ccc2[nH]c3c(c4c(c5ccnn53)C(=O)NC4=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2041915
Phase	Preclinical
Structure Type	MOL
InChI Key	YIASLOJXQZWFKX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

290.3

MW (Da)

2.16

ALogP

HBA

HBD

79.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 CHEMBL2366565	IC50	7.35	7.35	45.0	1
Dual specificity protein kinase CLK1 CHEMBL1075280	IC50	5.46	5.46	3500.0	1
LoVo CHEMBL614721	IC50	5.4	5.4	4000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.3	4.5767	5000.0	3
Unchecked CHEMBL612545	IC50	5.15	5.15	7100.0	1
A549 CHEMBL392	IC50	5.1	5.1	8000.0	1
MCF7 CHEMBL387	IC50	5.05	5.05	9000.0	1
B16-F10 CHEMBL612656	IC50	4.43	4.43	37000.0	1
PC-3 CHEMBL390	IC50	4.12	4.12	75000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3	IC50	=	45.0	nM	7.35	Inhibition of porcine brain GSK3alpha/beta using GS1 as substrate	22809559
Dual specificity protein kinase CLK1	IC50	=	3500.0	nM	5.46	Inhibition of GST-fused mouse recombinant CLK1 expressed in Escherichia coli usi...	22809559
LoVo	IC50	=	4000.0	nM	5.4	Cytotoxicity against human LoVo cells after 72 hrs by MTT assay	22809559
NON-PROTEIN TARGET	IC50	=	5000.0	nM	5.3	Cytotoxicity against human OE21 cells after 72 hrs by MTT assay	22809559
Unchecked	IC50	=	7100.0	nM	5.15	Inhibition of porcine brain CK1delta/epsilon using CKS peptide as substrate	22809559
A549	IC50	=	8000.0	nM	5.1	Cytotoxicity against human A549 cells after 72 hrs by MTT assay	22809559
MCF7	IC50	=	9000.0	nM	5.05	Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay	22809559
B16-F10	IC50	=	37000.0	nM	4.43	Cytotoxicity against mouse B16F10 cells after 72 hrs by MTT assay	22809559
NON-PROTEIN TARGET	IC50	=	57000.0	nM	4.24	Cytotoxicity against p53-mutant human U373 cells after 72 hrs by MTT assay	22809559
NON-PROTEIN TARGET	IC50	=	64000.0	nM	4.19	Cytotoxicity against human Hs683 cells after 72 hrs by MTT assay	22809559
PC-3	IC50	=	75000.0	nM	4.12	Cytotoxicity against human PC3 cells after 72 hrs by MTT assay	22809559

PubMed	DOI	Target Context	# Activities
22809559	10.1016/j.ejmech.2012.06.012	NON-PROTEIN TARGET	3
22809559	10.1016/j.ejmech.2012.06.012	A549	1
22809559	10.1016/j.ejmech.2012.06.012	LoVo	1
22809559	10.1016/j.ejmech.2012.06.012	MCF7	1
22809559	10.1016/j.ejmech.2012.06.012	PC-3	1
22809559	10.1016/j.ejmech.2012.06.012	B16-F10	1
22809559	10.1016/j.ejmech.2012.06.012	HCT-116	1
22809559	10.1016/j.ejmech.2012.06.012	Cyclin-dependent kinase 5/CDK5 activator 1	1
22809559	10.1016/j.ejmech.2012.06.012	Unchecked	1
22809559	10.1016/j.ejmech.2012.06.012	Dual specificity protein kinase CLK1	1
22809559	10.1016/j.ejmech.2012.06.012	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
22809559	10.1016/j.ejmech.2012.06.012	Glycogen synthase kinase-3	1
33831559	10.1016/j.bmcl.2021.128009	HCT-116	1

Data from ChEMBL 36 via Core Engine