Compound Detail

CHEMBL2093055

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Nc1n[nH]c(=O)c2c1c(Br)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2093055
Phase	Preclinical
Structure Type	MOL
InChI Key	ATWFHNRKSLRLLA-TZQXKBMNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.1

MW (Da)

-1.32

ALogP

HBA

HBD

146.6

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 7.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Human betaherpesvirus 5 CHEMBL371	IC50	7.0	7.0	100.0	1
L1210 CHEMBL386	IC50	7.0	7.0	100.0	2
HFF CHEMBL614071	IC50	7.0	6.0667	100.0	3
Homo sapiens CHEMBL372	IC50	6.7	6.7	200.0	1
Calu-1 CHEMBL613505	IC50	6.64	6.64	230.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.3	6.095	500.0	2
NCI-H460 CHEMBL396	IC50	6.3	6.3	500.0	1
Human alphaherpesvirus 1 CHEMBL377	IC50	5.7	5.7	2000.0	1
KB CHEMBL398	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Human betaherpesvirus 5	IC50	=	100.0	nM	7.0	Tested for antiviral activity against human cytomegalovirus by plaque assay	8254613
L1210	IC50	=	100.0	nM	7.0	Tested for in vitro cell growth inhibition of L1210 cells	8254613
L1210	IC50	=	100.0	nM	7.0	The in vitro cytotoxicity against L1210 cells was evaluated	9057866
HFF	IC50	=	100.0	nM	7.0	Antiviral activity was determined by the HCMV plaque assay using HFF cells	9057866
Homo sapiens	IC50	=	200.0	nM	6.7	Tested for in vitro cell growth inhibition of H.Ep. 2 cells	8254613
Calu-1	IC50	=	230.0	nM	6.64	Tested for in vitro cell growth inhibition of CALU-1 cells	8254613
NON-PROTEIN TARGET	IC50	=	500.0	nM	6.3	Tested for in vitro cell growth inhibition of NCI-H1437	8254613
NCI-H460	IC50	=	500.0	nM	6.3	Tested for in vitro cell growth inhibition of NCI-H460	8254613
NON-PROTEIN TARGET	IC50	=	1300.0	nM	5.89	Tested for in vitro cell growth inhibition of UMCC-10A cells	8254613
Human alphaherpesvirus 1	IC50	=	2000.0	nM	5.7	Tested for antiviral activity against Herpes simplex virus type-1 using plaque a...	8254613
KB	IC50	=	2000.0	nM	5.7	Antiviral activity was estimated by HSV-1 ELISA method.	9057866
HFF	IC50	=	2500.0	nM	5.6	Tested for cytotoxicity in human foreskin fibroblasts at time of HCMV plaque enu...	8254613
HFF	IC50	=	2500.0	nM	5.6	Cytotoxicity in HFF cells was estimated by the visual scoring of cells affected ...	9057866

PubMed	DOI	Target Context	# Activities
9057866	10.1021/jm960631x	HFF	3
8254613	10.1021/jm00076a011	Human betaherpesvirus 5	2
8254613	10.1021/jm00076a011	NON-PROTEIN TARGET	2
9057866	10.1021/jm960631x	KB	2
8254613	10.1021/jm00076a011	Human alphaherpesvirus 1	1
8254613	10.1021/jm00076a011	HFF	1
8254613	10.1021/jm00076a011	ADMET	1
8254613	10.1021/jm00076a011	L1210	1
8254613	10.1021/jm00076a011	Homo sapiens	1
8254613	10.1021/jm00076a011	Calu-1	1
8254613	10.1021/jm00076a011	NCI-H460	1
9057866	10.1021/jm960631x	L1210	1

Data from ChEMBL 36 via Core Engine