Compound Detail

CHEMBL183062

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O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL183062
Phase	Preclinical
Structure Type	MOL
InChI Key	AUGRTFPCHUPOTH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

260.3

MW (Da)

1.66

ALogP

HBA

HBD

75.1

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.84

EC50 2 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Flap endonuclease 1 CHEMBL5027	IC50	9.84	9.84	0.1	1
DNA excision repair protein ERCC-5 CHEMBL4736	IC50	9.7	9.7	0.2	1
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	7.0	7.0	100.0	1
Tripartite terminase subunit 3 CHEMBL4879551	IC50	6.22	6.22	600.0	1
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.35	5.35	4500.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.96	4.96	11000.0	1
Cytomegalovirus CHEMBL613134	EC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Flap endonuclease 1	IC50	=	0.146	nM	9.84	Inhibitory concentration against the Flap endonuclease-1	15603939
DNA excision repair protein ERCC-5	IC50	=	0.202	nM	9.7	Inhibitory concentration against the xeroderma pigmentosum G	15603939
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	100.0	nM	7.0	Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H ass...	29031062
Tripartite terminase subunit 3	IC50	=	600.0	nM	6.22	Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcg...	37827528
Human immunodeficiency virus type 1 integrase	IC50	=	4500.0	nM	5.35	Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addi...	29031062
Human immunodeficiency virus 1	EC50	=	11000.0	nM	4.96	Antiviral activity against HIV1 infected in human P4R5 cells assessed as reducti...	29031062
Cytomegalovirus	EC50	=	13000.0	nM	4.89	Antiviral activity against Human Cytomegalovirus	37827528

PubMed	DOI	Target Context	# Activities
37827528	10.1021/acs.jmedchem.3c01280	Cytomegalovirus	2
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
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	HFF-1	1

Data from ChEMBL 36 via Core Engine