Compound Detail

CHEMBL19976

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CC(COCP(=O)(O)O)n1cnc2c(O)nc(N)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL19976
Phase	Preclinical
Structure Type	MOL
InChI Key	GMDDOCNJIFDBHS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

303.2

MW (Da)

-0.17

ALogP

HBA

HBD

156.6

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.89

EC50 1 meas. best 5.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MRC5 CHEMBL614181	IC50	5.89	5.89	1300.0	1
CCRF-CEM CHEMBL382	EC50	5.3	5.3	5000.0	1
Vero CHEMBL391	IC50	4.96	4.96	11000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MRC5	IC50	=	1300.0	nM	5.89	In vitro antiherpesvirus activity against MRC-5 cells infected with HCMV (AD-169...	1323678
CCRF-CEM	EC50	=	5000.0	nM	5.3	In vitro anti -HIV activity tested against CEM cells infected with HIV by XTT as...	1323678
Vero	IC50	=	11000.0	nM	4.96	In vitro antiherpesvirus activity against vero cells infected with HSV-2(G strai...	1323678

PubMed	DOI	Target Context	# Activities
2157012	10.1021/jm00166a019	Human alphaherpesvirus 1	2
2157012	10.1021/jm00166a019	Bos taurus	2
1323678	10.1021/jm00094a005	CCRF-CEM	2
1323678	10.1021/jm00094a005	MRC5	2
1323678	10.1021/jm00094a005	Vero	2
-	10.1016/S0960-894X(00)80391-1	CCRF-CEM	1
2157012	10.1021/jm00166a019	Human alphaherpesvirus 2	1
2157012	10.1021/jm00166a019	Human betaherpesvirus 5	1
2157012	10.1021/jm00166a019	Vero	1
2157012	10.1021/jm00166a019	Rauscher murine leukemia virus	1
2157012	10.1021/jm00166a019	Human immunodeficiency virus 1	1
2157012	10.1021/jm00166a019	CCRF-CEM	1
1323678	10.1021/jm00094a005	ADMET	1

Data from ChEMBL 36 via Core Engine