Compound Detail

CHEMBL5195694

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COC(=O)[C@@H](NP(=O)(CC/C=C(\C)CO)N[C@H](C(=O)OC)C(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5195694
Phase	Preclinical
Structure Type	MOL
InChI Key	NPEWXTDCPIPYGO-GQXMGIGRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

2.08

ALogP

HBA

HBD

114.0

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 4 meas. best 7.52

IC50 1 meas. best 5.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	7.52	5.8325	30.0	4
K562 CHEMBL385	IC50	5.0	5.0	10000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	30.0	nM	7.52	Induction of Vgamma9Vdelta2 T cell proliferation in human peripheral blood	35405283
Unchecked	EC50	=	1900.0	nM	5.72	Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea...	35405283
Unchecked	EC50	=	5700.0	nM	5.24	Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea...	35405283
K562	IC50	=	10000.0	nM	5.0	Cytotoxicity against human K562 cells assessed as inhibition of cell growth incu...	35405283
Unchecked	EC50	=	14000.0	nM	4.85	Induction of interferon gamma production in human Vgamma9Vdelta2 T cells pretrea...	35405283

PubMed	DOI	Target Context	# Activities
35405283	10.1016/j.bmcl.2022.128724	Unchecked	5
35405283	10.1016/j.bmcl.2022.128724	ADMET	2
35405283	10.1016/j.bmcl.2022.128724	K562	1

Data from ChEMBL 36 via Core Engine