Compound Detail

CHEMBL608943

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Nc1ncnc2c1ncn2C1O[C@H](C#CBr)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL608943
Phase	Preclinical
Structure Type	MOL
InChI Key	VVLGLSZQEHAISI-YNJARDAQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.1

MW (Da)

-0.62

ALogP

HBA

HBD

119.3

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 6 meas. best 5.52

Ki 1 meas. best 5.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vero CHEMBL391	EC50	5.52	5.37	3000.0	2
Adenosylhomocysteinase CHEMBL2664	Ki	5.42	5.42	3800.0	1
E6SM CHEMBL614149	EC50	5.22	5.22	6000.0	2
HeLa CHEMBL399	EC50	4.35	4.35	45000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vero	EC50	=	3000.0	nM	5.52	concentration required to inhibit reovirus-1-induced cytopathicity by 50% in Ver...	9748360
Adenosylhomocysteinase	Ki	=	3800.0	nM	5.42	Kinetic constant calculated from the pseudo-first-order rate constant(k app) for...	9748360
E6SM	EC50	=	6000.0	nM	5.22	concentration required to inhibit vaccinia virus-induced cytopathicity by 50% in...	9748360
E6SM	EC50	=	6000.0	nM	5.22	concentration required to inhibit VSV-induced cytopathicity by 50% in E6SM cells	9748360
Vero	EC50	=	6000.0	nM	5.22	concentration required to inhibit parainfluenza-3 virus-induced cytopathicity by...	9748360
HeLa	EC50	=	45000.0	nM	4.35	concentration required to inhibit VSV-induced cytopathicity by 50% in HeLa cells	9748360

PubMed	DOI	Target Context	# Activities
9748360	10.1021/jm980163m	Adenosylhomocysteinase	10
9748360	10.1021/jm980163m	E6SM	6
9748360	10.1021/jm980163m	Vero	6
9748360	10.1021/jm980163m	HeLa	4

Data from ChEMBL 36 via Core Engine