Compound Detail

CHEMBL1946917

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O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1946917
Phase	Preclinical
Structure Type	MOL
InChI Key	AJTBUWMKUOLMNM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.2

MW (Da)

2.84

ALogP

HBA

HBD

86.5

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 9.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	IC50	9.52	8.345	0.3	2
DNA topoisomerase 1 CHEMBL1781	IC50	7.42	7.42	38.5	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.52	6.52	300.0	1
Glycogen synthase kinase-3 CHEMBL2095188	IC50	6.51	6.51	310.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	6.38	6.38	420.0	1
Cyclin-dependent kinase 5 CHEMBL4036	IC50	6.14	6.14	720.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.38	5.38	4200.0	1
CCRF-CEM CHEMBL382	IC50	4.42	4.42	38500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	0.3	nM	9.52	Inhibition of DYRK1A (unknown origin)	33276991
DNA topoisomerase 1	IC50	=	38.5	nM	7.42	Inhibition of DNA topoisomerase 1 (unknown origin) at 50 uM measured by agar gel...	33276991
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	67.0	nM	7.17	Inhibition of DYRK1A (unknown origin)	35863237
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	300.0	nM	6.52	Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli us...	22305342
Glycogen synthase kinase-3	IC50	=	310.0	nM	6.51	Inhibition of GSK3 (unknown origin)	35863237
Glycogen synthase kinase-3	IC50	=	420.0	nM	6.38	Inhibition of porcine brain GSK3alpha/beta using GS-1 as substrate	22305342
Cyclin-dependent kinase 5	IC50	=	720.0	nM	6.14	Inhibition of CDK5 (unknown origin)	35863237
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	4200.0	nM	5.38	Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP after 30 mins by s...	22305342
CCRF-CEM	IC50	=	38500.0	nM	4.42	Cytotoxicity against human CEM cells	22305342

PubMed	DOI	Target Context	# Activities
22305342	10.1016/j.ejmech.2012.01.040	DNA topoisomerase 1	2
22305342	10.1016/j.ejmech.2012.01.040	Glycogen synthase kinase-3	1
22305342	10.1016/j.ejmech.2012.01.040	Cyclin-dependent kinase 5/CDK5 activator 1	1
22305342	10.1016/j.ejmech.2012.01.040	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
22305342	10.1016/j.ejmech.2012.01.040	CCRF-CEM	1
35863237	10.1016/j.bmc.2022.116921	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
35863237	10.1016/j.bmc.2022.116921	Cyclin-dependent kinase 5	1
35863237	10.1016/j.bmc.2022.116921	Glycogen synthase kinase-3	1
33276991	10.1016/j.ejmech.2020.113034	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
33276991	10.1016/j.ejmech.2020.113034	DNA topoisomerase 1	1

Data from ChEMBL 36 via Core Engine