Compound Detail

CHEMBL1774453

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CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(CC2CCCCC2)[C@H](C)[C@@H](O)[C@]1(C)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1774453
Phase	Preclinical
Structure Type	MOL
InChI Key	DJYGYBKWQGGYOE-XOZZEHTCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

831.1

MW (Da)

3.85

ALogP

HBA

HBD

180.1

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C44H82N2O12
MW	831.14
Aromatic Rings	0
Heavy Atoms	58
NP-Likeness	1.49

Activity Summary

IC50 4 meas. best 6.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Toxoplasma gondii CHEMBL612888	IC50	6.22	5.63	600.0	4

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Toxoplasma gondii	IC50	=	600.0	nM	6.22	Antiparasitic activity against yellow fluorescent protein expressing Toxoplasma ...	21428405
Toxoplasma gondii	IC50	=	600.0	nM	6.22	Antiparasitic activity against yellow fluorescent protein expressing Toxoplasma ...	21428405
Toxoplasma gondii	IC50	=	7000.0	nM	5.16	Antiparasitic activity against yellow fluorescent protein expressing Toxoplasma ...	21428405
Toxoplasma gondii	IC50	=	12000.0	nM	4.92	Antiparasitic activity against yellow fluorescent protein expressing Toxoplasma ...	21428405

Literature References

PubMed	DOI	Target Context	# Activities
21428405	10.1021/jm101593u	Toxoplasma gondii	5
21428405	10.1021/jm101593u	Bacillus subtilis	1
21428405	10.1021/jm101593u	HFF	1

Data from ChEMBL 36 via Core Engine