Compound Detail

CHEMBL361350

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O=c1[nH]c2sccc2c(=O)n1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL361350
Phase	Preclinical
Structure Type	MOL
InChI Key	NNWNTVVLCCOLEQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

184.2

MW (Da)

-0.01

ALogP

HBA

HBD

75.1

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 10.6

EC50 1 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Flap endonuclease 1 CHEMBL5027	IC50	10.6	9.325	0.0	2
DNA excision repair protein ERCC-5 CHEMBL4736	IC50	10.0	10.0	0.1	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.7	6.7	200.0	1
Tripartite terminase subunit 3 CHEMBL4879551	IC50	6.4	6.4	400.0	1
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF CHEMBL3883316	IC50	5.41	5.41	3900.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.75	4.75	18000.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Flap endonuclease 1	IC50	=	0.025	nM	10.6	Inhibitory concentration against the Flap endonuclease-1	15603939
DNA excision repair protein ERCC-5	IC50	=	0.101	nM	10.0	Inhibitory concentration against the xeroderma pigmentosum G	15603939
Flap endonuclease 1	IC50	=	9.0	nM	8.05	Inhibition of FEN1 (unknown origin)	26321360
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	200.0	nM	6.7	Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H ass...	29031062
Tripartite terminase subunit 3	IC50	=	400.0	nM	6.4	Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcg...	37827528
DNA excision repair protein ERCC-1/DNA repair endonuclease XPF	IC50	=	3900.0	nM	5.41	Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based i...	26321360
Human immunodeficiency virus 1	EC50	=	18000.0	nM	4.75	Antiviral activity against HIV1 infected in human P4R5 cells assessed as reducti...	29031062
Human immunodeficiency virus type 1 integrase	IC50	=	35000.0	nM	4.46	Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addi...	29031062

PubMed	DOI	Target Context	# Activities
15603939	10.1016/j.bmcl.2004.10.086	Flap endonuclease 1	1
15603939	10.1016/j.bmcl.2004.10.086	DNA excision repair protein ERCC-5	1
26321360	10.1016/j.bmcl.2015.08.024	Flap endonuclease 1	1
26321360	10.1016/j.bmcl.2015.08.024	DNA excision repair protein ERCC-1/DNA repair endonuclease XPF	1
26321360	10.1016/j.bmcl.2015.08.024	Deoxyribonuclease-1	1
29031062	10.1016/j.ejmech.2017.09.054	Gag-Pol polyprotein	1
29031062	10.1016/j.ejmech.2017.09.054	Human immunodeficiency virus type 1 reverse transcriptase	1
29031062	10.1016/j.ejmech.2017.09.054	Human immunodeficiency virus type 1 integrase	1
29031062	10.1016/j.ejmech.2017.09.054	Human immunodeficiency virus 1	1
29031062	10.1016/j.ejmech.2017.09.054	CEM-SS	1
37827528	10.1021/acs.jmedchem.3c01280	ADMET	1
37827528	10.1021/acs.jmedchem.3c01280	Tripartite terminase subunit 3	1
37827528	10.1021/acs.jmedchem.3c01280	Cytomegalovirus	1

Data from ChEMBL 36 via Core Engine