Compound Detail

CHEMBL1669317

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cnnn1-c1ccc(Br)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1669317
Phase	Preclinical
Structure Type	MOL
InChI Key	MAROJTAPJJRILK-RRFJBIMHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

450.2

MW (Da)

0.19

ALogP

HBA

HBD

135.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.1	5.1	8000.0	1
CCRF-CEM CHEMBL382	IC50	4.33	4.33	47000.0	1
L1210 CHEMBL386	IC50	4.21	4.21	61000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	8000.0	nM	5.1	Cytotoxicity against human HeLa cells after 4 days by coulter counter analysis	21232828
CCRF-CEM	IC50	=	47000.0	nM	4.33	Cytotoxicity against human CEM cells after 3 days by coulter counter analysis	21232828
L1210	IC50	=	61000.0	nM	4.21	Cytotoxicity against mouse L1210 cells after 2 days by coulter counter analysis	21232828

PubMed	DOI	Target Context	# Activities
21232828	10.1016/j.ejmech.2010.12.017	Human alphaherpesvirus 1	2
21232828	10.1016/j.ejmech.2010.12.017	HeLa	1
21232828	10.1016/j.ejmech.2010.12.017	CCRF-CEM	1
21232828	10.1016/j.ejmech.2010.12.017	L1210	1
21232828	10.1016/j.ejmech.2010.12.017	Human alphaherpesvirus 2	1
21232828	10.1016/j.ejmech.2010.12.017	Vaccinia virus	1
21232828	10.1016/j.ejmech.2010.12.017	HEL	1

Data from ChEMBL 36 via Core Engine