Compound Detail

CHEMBL345280

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COc1cc2cc(C(=O)C3CN(CCl)c4cc(NC(=O)OCc5ccc([N+](=O)[O-])o5)c5ccccc5c43)[nH]c2c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL345280
Phase	Preclinical
Structure Type	MOL
InChI Key	HMBFEBFHKMZSOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

635.0

MW (Da)

6.58

ALogP

HBA

HBD

158.4

PSA (Å²)

0.06

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
EMT6 CHEMBL614294	IC50	4.75	4.75	18000.0	1
V79 CHEMBL614074	IC50	4.7	4.7	20000.0	1
SK-OV-3 CHEMBL614925	IC50	4.12	4.12	76000.0	1
WiDr CHEMBL614647	IC50	4.05	4.05	89000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
EMT6	IC50	=	18000.0	nM	4.75	Inhibitory activity against EMT6 murine cell line	14640560
V79	IC50	=	20000.0	nM	4.7	Inhibitory activity was determined against V79 cell line in chinese hamster	14640560
SK-OV-3	IC50	=	76000.0	nM	4.12	Inhibitory activity was determined against SKOV3 cell line in human	14640560
WiDr	IC50	=	89000.0	nM	4.05	Inhibitory activity was determined against WiDr cell line in human	14640560

PubMed	DOI	Target Context	# Activities
14640560	10.1021/jm030308b	SK-OV-3	2
14640560	10.1021/jm030308b	WiDr	2
14640560	10.1021/jm030308b	V79	2
14640560	10.1021/jm030308b	EMT6	2
14640560	10.1021/jm030308b	No relevant target	1

Data from ChEMBL 36 via Core Engine