Compound Detail

CHEMBL3318125

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COc1ccc(-n2ccc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1OC(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3318125
Phase	Preclinical
Structure Type	MOL
InChI Key	XYSURCNWBYRHQO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.5

MW (Da)

4.53

ALogP

HBA

HBD

68.2

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.1	6.1	800.0	1
HeLa CHEMBL399	IC50	6.1	6.1	800.0	1
A549 CHEMBL392	IC50	6.0	6.0	1000.0	1
Tubulin CHEMBL2095182	IC50	5.77	5.77	1700.0	1
MCF7 CHEMBL387	IC50	5.77	5.77	1700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	800.0	nM	6.1	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	25025991
HT-29	IC50	=	800.0	nM	6.1	Cytotoxicity against human HT-29 cells assessed as growth inhibition after 48 hr...	25025991
A549	IC50	=	1000.0	nM	6.0	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	25025991
Tubulin	IC50	=	1700.0	nM	5.77	Inhibition of tubulin (unknown origin) polymerization incubated 15 mins prior to...	25025991
MCF7	IC50	=	1700.0	nM	5.77	Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based ligh...	25025991

PubMed	DOI	Target Context	# Activities
25025991	10.1021/jm500561a	Tubulin	2
25025991	10.1021/jm500561a	MCF7	1
25025991	10.1021/jm500561a	HeLa	1
25025991	10.1021/jm500561a	HT-29	1
25025991	10.1021/jm500561a	A549	1

Data from ChEMBL 36 via Core Engine