Compound Detail

CHEMBL277152

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O=S(=O)(CCCCCNc1c2ccccc2nc2ccccc12)c1ccc(N(CCCl)CCCl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL277152
Phase	Preclinical
Structure Type	MOL
InChI Key	RJAWWUBFGUFERW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

544.5

MW (Da)

6.73

ALogP

HBA

HBD

62.3

PSA (Å²)

0.11

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
UV4 CHEMBL612800	IC50	6.24	6.24	570.0	1
CHO-AA8 CHEMBL614555	IC50	6.24	6.24	570.0	2
P388 CHEMBL389	IC50	6.19	6.155	640.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CHO-AA8	IC50	=	570.0	nM	6.24	Tested for the in vitro cytotoxicity against transformed chinese hamster fibrobl...	2319563
UV4	IC50	=	570.0	nM	6.24	Tested for the in vitro cytotoxicity against transformed chinese hamster fibrobl...	2319563
CHO-AA8	IC50	=	570.0	nM	6.24	Cytotoxicity against AA8 cell line	2231599
P388	IC50	=	640.0	nM	6.19	In vitro cytotoxicity against P388 murine leukemia	2319563
P388	IC50	=	750.0	nM	6.12	Cytotoxicity against P388 leukemia cell line	2231599

PubMed	DOI	Target Context	# Activities
2319563	10.1021/jm00166a015	P388	3
2231599	10.1021/jm00173a016	P388	3
2319563	10.1021/jm00166a015	ADMET	2
2319563	10.1021/jm00166a015	CHO-AA8	1
2319563	10.1021/jm00166a015	UV4	1
2319563	10.1021/jm00166a015	Unchecked	1
2231599	10.1021/jm00173a016	Nucleic Acid	1
2231599	10.1021/jm00173a016	CHO-AA8	1
2231599	10.1021/jm00173a016	Unchecked	1
2231599	10.1021/jm00173a016	No relevant target	1

Data from ChEMBL 36 via Core Engine