Compound Detail

CHEMBL195535

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL195535
Phase	Preclinical
Structure Type	MOL
InChI Key	USBZWPXQQCSGAV-RRKCRQDMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

273.2

MW (Da)

-1.91

ALogP

HBA

HBD

147.7

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 7.52

IC50 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
S49 CHEMBL614891	EC50	7.52	7.37	30.0	2
L1210 CHEMBL386	EC50	7.48	7.2	33.0	2
ADMET CHEMBL612558	IC50	6.89	6.89	130.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
S49	EC50	=	30.0	nM	7.52	Effective concentration to inhibit growth of S49 cells in culture	6183429
L1210	EC50	=	33.0	nM	7.48	Effective concentration to inhibit growth of L1210 cells in culture	6183429
S49	EC50	=	60.0	nM	7.22	Effective concentration for growth inhibition of S49 cells in culture in the pre...	6183429
L1210	EC50	=	120.0	nM	6.92	Effective concentration for growth inhibition of L1210 cells in culture in the p...	6183429
ADMET	IC50	=	130.0	nM	6.89	Cytotoxicity against mouse L1210/0 cells after 48 hrs	17341060

PubMed	DOI	Target Context	# Activities
15658853	10.1021/jm049494r	Thymidine phosphorylase	8
6183429	10.1021/jm00352a033	L1210	3
17870212	10.1016/j.ejmech.2007.07.015	Thymidine phosphorylase	3
6183429	10.1021/jm00352a033	S49	2
3027341	10.1021/jm00385a026	L1210	1
17341060	10.1021/jm061445m	ADMET	1

Data from ChEMBL 36 via Core Engine