Compound Detail

CHEMBL1202941

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COc1cccc(C2SCC(=O)N2CCCN(C)C)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1202941
Phase	Preclinical
Structure Type	MOL
InChI Key	LYHKFHSQGGJTLI-UHFFFAOYSA-N
Parent Compound	CHEMBL98334
Active Moiety	CHEMBL98334

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

2.22

ALogP

HBA

HBD

32.8

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.6

Kd 1 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histamine H1 receptor CHEMBL3943	Kd	6.4	6.4	398.1	1
Histamine H1 receptor CHEMBL3943	IC50	4.6	4.6	25000.0	1
Unchecked CHEMBL612545	IC50	4.28	4.28	53000.0	1
Acetylcholinesterase CHEMBL2046266	IC50	4.07	4.07	85000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histamine H1 receptor	Kd	=	398.11	nM	6.4	In vitro for histamine H1 receptor antagonist activity against histamine-induced...	1353796
Histamine H1 receptor	IC50	=	25000.0	nM	4.6	In vitro for histamine H1 receptor antagonist activity against histamine-induced...	1353796
Unchecked	IC50	=	53000.0	nM	4.28	Inhibition of recombinant Aedes aegypti AchE1 using acetylthiocholine iodide as ...	37094110
Acetylcholinesterase	IC50	=	85000.0	nM	4.07	Inhibition of recombinant Anopheles gambiae AchE1 using acetylthiocholine iodide...	37094110

PubMed	DOI	Target Context	# Activities
1353796	10.1021/jm00093a025	Histamine H1 receptor	2
37094110	10.1021/acs.jmedchem.3c00234	Acetylcholinesterase	2
37094110	10.1021/acs.jmedchem.3c00234	Unchecked	2

Data from ChEMBL 36 via Core Engine