Compound Detail

CHEMBL3414860

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O=C1Cc2cc(Cc3ccc(Cl)cc3)ccc2C(=O)N1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3414860
Phase	Preclinical
Structure Type	MOL
InChI Key	PSTMPEQPXUWBFA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

301.7

MW (Da)

2.84

ALogP

HBA

HBD

57.6

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H12ClNO3
MW	301.73
Aromatic Rings	2
Heavy Atoms	21
NP-Likeness	-0.19

Activity Summary

IC50 14 meas. best 5.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247	IC50	5.54	5.2845	2900.0	11
Human immunodeficiency virus type 1 integrase CHEMBL3471	IC50	5.36	5.36	4400.0	1
Unchecked CHEMBL612545	IC50	5.35	5.35	4500.0	1
Gag-Pol polyprotein CHEMBL3562	IC50	5.15	5.15	7100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	2900.0	nM	5.54	Inhibition of reconstituted HIV1 RNase H using RNA/DNA duplex substrate by fluor...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	3700.0	nM	5.43	Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	3800.0	nM	5.42	Inhibition of HIV1 recombinant reverse transcriptase polymerase activity using [...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	3900.0	nM	5.41	Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	4000.0	nM	5.4	Inhibition of HIV1 recombinant reverse transcriptase associated catalytically ac...	25522204
Human immunodeficiency virus type 1 integrase	IC50	=	4400.0	nM	5.36	Inhibition of HIV integrase pre-incubated for 10 mins before DNA substrate addit...	25522204
Unchecked	IC50	=	4500.0	nM	5.35	Inhibition of Escherichia coli RNase H pre-incubated for 10 mins before HTS-1 RN...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	5100.0	nM	5.29	Inhibition of HIV1 reverse transcriptase L100I/K103N mutant polymerase activity ...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	5300.0	nM	5.28	Inhibition of HIV1 reverse transcriptase Y181C mutant polymerase activity using ...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	7000.0	nM	5.16	Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain ...	25522204
Gag-Pol polyprotein	IC50	=	7100.0	nM	5.15	Inhibition of Moloney murine leukemia virus reverse transcriptase polymerase act...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	8200.0	nM	5.09	Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H d...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	8700.0	nM	5.06	Inhibition of HIV1 reverse transcriptase L100I/K103N mutant associated RNase H d...	25522204
Human immunodeficiency virus type 1 reverse transcriptase	IC50	=	9000.0	nM	5.05	Inhibition of HIV1 reverse transcriptase Y181C mutant associated RNase H domain ...	25522204

Literature References

PubMed	DOI	Target Context	# Activities
25522204	10.1021/jm501132s	Human immunodeficiency virus type 1 reverse transcriptase	11
25522204	10.1021/jm501132s	Unchecked	3
25522204	10.1021/jm501132s	Gag-Pol polyprotein	1
25522204	10.1021/jm501132s	Human immunodeficiency virus type 1 integrase	1

Data from ChEMBL 36 via Core Engine