Compound Detail

CHEMBL1641896

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CCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1641896
Phase	Preclinical
Structure Type	MOL
InChI Key	AGXDVPULWUXVDT-PCGIRMHASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

250.3

MW (Da)

2.84

ALogP

HBA

HBD

66.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Leishmania amazonensis CHEMBL612877	IC50	5.7	5.7	2000.0	1
MCF7 CHEMBL387	IC50	4.85	4.85	14000.0	1
Vero CHEMBL391	IC50	4.21	4.21	62000.0	1
ADMET CHEMBL612558	IC50	4.14	4.14	72000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Leishmania amazonensis	IC50	=	2000.0	nM	5.7	Antileishmanial activity against Leishmania amazonensis MHOM/BR/76/LTB-012 axeni...	20954722
MCF7	IC50	=	14000.0	nM	4.85	Cytotoxicity against human MCF7 cells assessed as [3H]-hypoxanthine incorporatio...	20954722
Vero	IC50	=	62000.0	nM	4.21	Cytotoxicity against african green monkey Vero cells assessed as [3H]-hypoxanthi...	20954722
ADMET	IC50	=	72000.0	nM	4.14	Cytotoxicity against mouse peritoneal macrophages assessed as cell viability aft...	20954722

PubMed	DOI	Target Context	# Activities
20954722	10.1021/np1005357	Leishmania amazonensis	1
20954722	10.1021/np1005357	ADMET	1
20954722	10.1021/np1005357	Vero	1
20954722	10.1021/np1005357	MCF7	1

Data from ChEMBL 36 via Core Engine