Compound Detail

CHEMBL2374365

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Cc1cn([C@@H]2C[C@H](CO)N(O)C2)c(=O)[nH]c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2374365
Phase	Preclinical
Structure Type	MOL
InChI Key	PQBZHMAGTHLGRT-HTQZYQBOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

241.2

MW (Da)

-1.16

ALogP

HBA

HBD

98.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.1	7.1	80.0	1
Tumor Cell line CHEMBL613974	IC50	7.1	7.1	80.0	1
SK-MES-1 CHEMBL614923	IC50	5.16	5.16	6910.0	1
HT-29 CHEMBL384	IC50	4.85	4.85	14020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tumor Cell line	IC50	=	80.0	nM	7.1	The compound was tested for inhibitory activity against panel of human tumor cel...	1654429
MCF7	IC50	=	80.0	nM	7.1	Antitumor activity against breast carcinoma cell line (MCF-7M)	2547068
SK-MES-1	IC50	=	6910.0	nM	5.16	Antitumor activity against lung carcinoma cell line (SK-MES-1)	2547068
HT-29	IC50	=	14020.0	nM	4.85	Antitumor activity against colon carcinoma cell line (HT-29)	2547068

PubMed	DOI	Target Context	# Activities
1654429	10.1021/jm00113a017	Tumor Cell line	1
2547068	10.1021/jm00128a015	Human alphaherpesvirus 1	1
2547068	10.1021/jm00128a015	Human immunodeficiency virus 1	1
2547068	10.1021/jm00128a015	MCF7	1
2547068	10.1021/jm00128a015	HT-29	1
2547068	10.1021/jm00128a015	SK-MES-1	1

Data from ChEMBL 36 via Core Engine