Compound Detail

CHEMBL4748587

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O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1ccccc1Cl)[C@@]21CSc2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4748587
Phase	Preclinical
Structure Type	MOL
InChI Key	PUKWCIQLGTWSPA-WHCXKFMVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

518.1

MW (Da)

5.61

ALogP

HBA

HBD

54.5

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.07

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mycobacterium tuberculosis CHEMBL360	IC50	5.07	5.07	8570.0	1
Acetylcholinesterase CHEMBL220	IC50	4.48	4.48	33160.0	1
HT-29 CHEMBL384	IC50	4.05	4.05	88130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mycobacterium tuberculosis	IC50	=	8570.0	nM	5.07	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as ...	27687968
Acetylcholinesterase	IC50	=	33160.0	nM	4.48	Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrat...	27687968
HT-29	IC50	=	88130.0	nM	4.05	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	27687968

PubMed	DOI	Target Context	# Activities
27687968	10.1016/j.bmc.2016.09.044	Mycobacterium tuberculosis	3
27687968	10.1016/j.bmc.2016.09.044	CCRF-CEM	2
27687968	10.1016/j.bmc.2016.09.044	HT-29	2
27687968	10.1016/j.bmc.2016.09.044	MCF7	2
27687968	10.1016/j.bmc.2016.09.044	Vero	1
27687968	10.1016/j.bmc.2016.09.044	Acetylcholinesterase	1

Data from ChEMBL 36 via Core Engine