Compound Detail

CHEMBL4175511

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4175511
Phase	Preclinical
Structure Type	MOL
InChI Key	RBSQNTNKBXFBEI-NKUWOJBESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

585.6

MW (Da)

3.87

ALogP

HBA

HBD

137.1

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 7.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	7.76	7.655	17.3	2
HepG2 CHEMBL395	IC50	7.09	5.58	81.5	2
MCF7 CHEMBL387	IC50	6.97	5.68	106.9	2
L02 CHEMBL4296457	IC50	6.96	6.96	109.5	1
PC-3M CHEMBL4296484	IC50	5.93	5.93	1168.0	1
HMEC CHEMBL614734	IC50	5.08	5.08	8419.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	17.3	nM	7.76	Cytotoxicity against human A549 cells assessed as growth inhibition after 72 hrs...	29886322
A549	IC50	=	28.35	nM	7.55	Cytotoxicity in human A549 cells assessed as inhibition of cell proliferation me...	34098082
HepG2	IC50	=	81.5	nM	7.09	Cytotoxicity against human HepG2 cells assessed as growth inhibition after 72 hr...	29886322
MCF7	IC50	=	106.9	nM	6.97	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	29886322
L02	IC50	=	109.5	nM	6.96	Cytotoxicity against human L02 cells assessed as growth inhibition after 72 hrs ...	29886322
PC-3M	IC50	=	1168.0	nM	5.93	Cytotoxicity in human PC-3M cells assessed as inhibition of cell proliferation m...	34098082
HMEC	IC50	=	8419.0	nM	5.08	Cytotoxicity in human HMEC cells assessed as inhibition of cell proliferation me...	34098082
MCF7	IC50	=	40656.0	nM	4.39	Cytotoxicity in human MCF7 cells assessed as inhibition of cell proliferation me...	34098082
HepG2	IC50	=	84886.0	nM	4.07	Cytotoxicity in human HepG2 cells assessed as inhibition of cell proliferation m...	34098082

PubMed	DOI	Target Context	# Activities
29886322	10.1016/j.ejmech.2018.05.052	A549	1
29886322	10.1016/j.ejmech.2018.05.052	L02	1
29886322	10.1016/j.ejmech.2018.05.052	HepG2	1
29886322	10.1016/j.ejmech.2018.05.052	MCF7	1
34098082	10.1016/j.bmcl.2021.128174	PC-3M	1
34098082	10.1016/j.bmcl.2021.128174	HMEC	1
34098082	10.1016/j.bmcl.2021.128174	A549	1
34098082	10.1016/j.bmcl.2021.128174	MCF7	1
34098082	10.1016/j.bmcl.2021.128174	HepG2	1

Data from ChEMBL 36 via Core Engine