Compound Detail

CHEMBL2380787

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C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(=O)/C(C)=C/C)C[C@@]2(C)OC1=CC2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2380787
Phase	Preclinical
Structure Type	MOL
InChI Key	BITFKDUCQOBZDL-KZSDYASMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

2.55

ALogP

HBA

HBD

78.9

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Trypanosoma brucei rhodesiense CHEMBL612348	IC50	7.82	7.82	15.0	1
Transcriptional activator Myb CHEMBL2380186	IC50	5.8	5.8	1570.0	2
ADMET CHEMBL612558	IC50	4.92	4.92	12070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Trypanosoma brucei rhodesiense	IC50	=	15.0	nM	7.82	Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 assesse...	34624822
Transcriptional activator Myb	IC50	=	1570.0	nM	5.8	Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ...	23501116
Transcriptional activator Myb	IC50	=	1570.0	nM	5.8	Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ...	23501116
ADMET	IC50	=	12070.0	nM	4.92	Cytotoxicity against chicken HD11 cells assessed as cell viability after 24 hrs ...	23501116

PubMed	DOI	Target Context	# Activities
23501116	10.1016/j.ejmech.2013.02.018	Transcriptional activator Myb	2
23501116	10.1016/j.ejmech.2013.02.018	ADMET	1
34624822	10.1016/j.ejmech.2021.113861	Trypanosoma brucei rhodesiense	1

Data from ChEMBL 36 via Core Engine