Compound Detail

CHEMBL4454510

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COc1cccc(OC)c1-c1cccc(Nc2cc(=O)n(O)c(=O)[nH]2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4454510
Phase	Preclinical
Structure Type	MOL
InChI Key	RLSSIMDTXVXYRT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

2.20

ALogP

HBA

HBD

105.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 6.33

EC50 1 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	6.33	6.1375	470.0	4
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.89	5.89	1300.0	1
Tripartite terminase subunit 3 CHEMBL4879551	IC50	4.85	4.85	14000.0	1
Cytomegalovirus CHEMBL613134	EC50	4.82	4.82	15000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	470.0	nM	6.33	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	510.0	nM	6.29	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	700.0	nM	6.16	Inhibition of RNase H activity of full length recombinant HIV1 reverse transcrip...	26927866
Human immunodeficiency virus type 1 integrase	IC50	=	1300.0	nM	5.89	Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5...	26927866
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	1700.0	nM	5.77	Inhibition of polymerase activity of HIV1 reverse transcriptase using poly(rA)-o...	26927866
Tripartite terminase subunit 3	IC50	=	14000.0	nM	4.85	Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcg...	37827528
Cytomegalovirus	EC50	=	15000.0	nM	4.82	Antiviral activity against Human Cytomegalovirus	37827528

PubMed	DOI	Target Context	# Activities
26927866	10.1021/acs.jmedchem.5b01879	Human immunodeficiency virus type 1 reverse transcriptase	5
26927866	10.1021/acs.jmedchem.5b01879	Unchecked	2
26927866	10.1021/acs.jmedchem.5b01879	Human immunodeficiency virus type 1 integrase	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