Compound Detail

CHEMBL4061531

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C/C(=C\CCP(=O)(CP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)CO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4061531
Phase	Preclinical
Structure Type	MOL
InChI Key	HLWOIPHPTUUBHH-XDHOZWIPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

600.6

MW (Da)

5.43

ALogP

HBA

HBD

161.0

PSA (Å²)

0.08

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.39

IC50 2 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Butyrophilin subfamily 3 member A1 CHEMBL4105758	EC50	7.39	7.11	41.0	3
K562 CHEMBL385	IC50	5.47	5.47	3400.0	1
Unchecked CHEMBL612545	IC50	5.46	5.46	3500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Butyrophilin subfamily 3 member A1	EC50	=	41.0	nM	7.39	Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of in...	28218845
Butyrophilin subfamily 3 member A1	EC50	=	41.0	nM	7.39	Activation of BTN3A1 in human PBMC-derived Vgamma9/Vdelta2 T cells assessed as i...	31268699
Butyrophilin subfamily 3 member A1	EC50	=	280.0	nM	6.55	Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of T ...	28218845
K562	IC50	=	3400.0	nM	5.47	Antiproliferative activity against human K562 cells after 72 hrs by fluorescence...	28218845
Unchecked	IC50	=	3500.0	nM	5.46	Toxicity in human Vgamma9/Vdelta2 T cells treated for 72 hrs measured on day 11 ...	28218845

PubMed	DOI	Target Context	# Activities
28218845	10.1021/acs.jmedchem.6b00965	Butyrophilin subfamily 3 member A1	7
28218845	10.1021/acs.jmedchem.6b00965	Unchecked	3
31268699	10.1021/acs.jmedchem.9b00825	Butyrophilin subfamily 3 member A1	3
28218845	10.1021/acs.jmedchem.6b00965	K562	2

Data from ChEMBL 36 via Core Engine