Compound Detail

CHEMBL1087259

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COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(O)c2)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1087259
Phase	Preclinical
Structure Type	MOL
InChI Key	ABDNUFVBMDRYEX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

2.91

ALogP

HBA

HBD

104.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 6.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei brucei CHEMBL612851	EC50	6.37	6.3167	430.0	3
Leishmania major CHEMBL612879	EC50	4.96	4.96	11000.0	1
Leishmania mexicana CHEMBL612880	EC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei brucei	EC50	=	430.0	nM	6.37	Antitrypanosomal activity against multidrug-resistant Trypanosoma brucei brucei ...	20004045
Trypanosoma brucei brucei	EC50	=	500.0	nM	6.3	Antitrypanosomal activity against Trypanosoma brucei brucei 427 after 48 hrs by ...	20004045
Trypanosoma brucei brucei	EC50	=	520.0	nM	6.28	Antitrypanosomal activity against diminazene-resistant Trypanosoma brucei brucei...	20004045
Leishmania major	EC50	=	11000.0	nM	4.96	Antileishmanial activity against Leishmania major Friedlin promastigotes after 4...	20004045
Leishmania mexicana	EC50	=	16000.0	nM	4.8	Antileishmanial activity against Leishmania mexicana MNYC/BZ/62/M379 amastigotes...	20004045

PubMed	DOI	Target Context	# Activities
20004045	10.1016/j.ejmech.2009.11.035	Trypanosoma brucei brucei	3
20004045	10.1016/j.ejmech.2009.11.035	Leishmania major	1
20004045	10.1016/j.ejmech.2009.11.035	Leishmania mexicana	1
20004045	10.1016/j.ejmech.2009.11.035	HEK293	1

Data from ChEMBL 36 via Core Engine