Compound Detail

CHEMBL1923600

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)N[C@H](CCSC)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1923600
Phase	Preclinical
Structure Type	MOL
InChI Key	UMCGSZUGZPOVQS-LSQVQBOPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

558.6

MW (Da)

2.61

ALogP

HBA

HBD

144.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HL-60 CHEMBL383	IC50	7.05	7.05	89.3	1
HeLa CHEMBL399	IC50	6.28	6.28	528.0	1
SiHa CHEMBL612542	IC50	6.21	6.21	614.0	1
A549 CHEMBL392	IC50	6.05	6.05	887.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HL-60	IC50	=	89.3	nM	7.05	Cytotoxicity against human HL60 cells assessed as growth inhibition after 48 hrs...	22041063
HeLa	IC50	=	528.0	nM	6.28	Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs...	22041063
SiHa	IC50	=	614.0	nM	6.21	Cytotoxicity against human SiHa cells assessed as growth inhibition after 48 hrs...	22041063
A549	IC50	=	887.0	nM	6.05	Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs...	22041063

PubMed	DOI	Target Context	# Activities
24231363	10.1016/j.bmcl.2013.10.048	A549	29
22041063	10.1016/j.bmcl.2011.10.024	A549	8
22041063	10.1016/j.bmcl.2011.10.024	SiHa	1
22041063	10.1016/j.bmcl.2011.10.024	HeLa	1
22041063	10.1016/j.bmcl.2011.10.024	HL-60	1
22041063	10.1016/j.bmcl.2011.10.024	No relevant target	1
24231363	10.1016/j.bmcl.2013.10.048	HUVEC	1
24231363	10.1016/j.bmcl.2013.10.048	Tubulin	1
24231363	10.1016/j.bmcl.2013.10.048	ADMET	1

Data from ChEMBL 36 via Core Engine