Compound Detail

CHEMBL1822410

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1822410
Phase	Preclinical
Structure Type	MOL
InChI Key	VFKVUQHNQFQCJZ-FDOOREIASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

674.7

MW (Da)

3.26

ALogP

HBA

HBD

168.2

PSA (Å²)

0.21

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.71

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SiHa CHEMBL612542	IC50	7.71	7.71	19.5	1
A549 CHEMBL392	IC50	6.99	6.865	102.0	2
HeLa CHEMBL399	IC50	6.75	6.745	180.0	2
HepG2 CHEMBL395	IC50	6.68	6.68	210.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SiHa	IC50	=	19.5	nM	7.71	Cytotoxicity against human SiHa cells after 48 hrs by MTT assay	21733601
A549	IC50	=	102.0	nM	6.99	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	21733601
HeLa	IC50	=	180.0	nM	6.75	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	21733601
HeLa	IC50	=	183.0	nM	6.74	Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTT ...	32992133
A549	IC50	=	183.0	nM	6.74	Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ...	32992133
HepG2	IC50	=	210.0	nM	6.68	Antiproliferative activity against human HepG2 cells incubated for 48 hrs by MTT...	32992133

PubMed	DOI	Target Context	# Activities
21733601	10.1016/j.ejmech.2011.06.004	A549	11
21733601	10.1016/j.ejmech.2011.06.004	HeLa	1
21733601	10.1016/j.ejmech.2011.06.004	SiHa	1
32992133	10.1016/j.ejmech.2020.112830	HeLa	1
32992133	10.1016/j.ejmech.2020.112830	A549	1
32992133	10.1016/j.ejmech.2020.112830	HepG2	1

Data from ChEMBL 36 via Core Engine