Compound Detail

CHEMBL4552693

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Cc1cc(OCCCC(=O)Nc2ncc(Cl)s2)ccc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4552693
Phase	Preclinical
Structure Type	MOL
InChI Key	PFQYNYXEUOGYNE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

345.2

MW (Da)

4.56

ALogP

HBA

HBD

51.2

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein Tat CHEMBL4011	EC50	5.72	5.72	1900.0	1
Human immunodeficiency virus 1 CHEMBL378	EC50	4.54	4.54	29000.0	1
Unchecked CHEMBL612545	EC50	4.54	4.54	29000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein Tat	EC50	=	1900.0	nM	5.72	Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harborin...	30973727
Unchecked	EC50	=	29000.0	nM	4.54	Activation of non-specific gene expression in human J-Lat 10.6 cells harboring L...	30973727
Human immunodeficiency virus 1	EC50	=	29000.0	nM	4.54	Antiviral activity against HIV-1 infected in J-Lat 10.6 cells assessed as maxima...	32251744

PubMed	DOI	Target Context	# Activities
30973727	10.1021/acs.jmedchem.9b00462	Protein Tat	4
30973727	10.1021/acs.jmedchem.9b00462	HEK293	3
32251744	10.1016/j.ejmech.2020.112254	Human immunodeficiency virus 1	3
30973727	10.1021/acs.jmedchem.9b00462	Unchecked	2
30973727	10.1021/acs.jmedchem.9b00462	HepG2	1
32251744	10.1016/j.ejmech.2020.112254	HepG2	1

Data from ChEMBL 36 via Core Engine