Compound Detail

CHEMBL2376815

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C=C(C)[C@@]12O[C@@]3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2376815
Phase	Preclinical
Structure Type	MOL
InChI Key	YUNIKDZHTDZEHX-DBRWXJJLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

540.6

MW (Da)

0.87

ALogP

HBA

HBD

144.3

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 4.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	4.43	4.43	37530.0	1
HeLa CHEMBL399	IC50	4.37	4.37	42370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	37530.0	nM	4.43	Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay	23558238
HeLa	IC50	=	42370.0	nM	4.37	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	23558238

PubMed	DOI	Target Context	# Activities
23558238	10.1016/j.bmcl.2013.03.025	K562	1
23558238	10.1016/j.bmcl.2013.03.025	U-937	1
23558238	10.1016/j.bmcl.2013.03.025	HL-60	1
23558238	10.1016/j.bmcl.2013.03.025	HT-1080	1
23558238	10.1016/j.bmcl.2013.03.025	NON-PROTEIN TARGET	1
23558238	10.1016/j.bmcl.2013.03.025	A549	1
23558238	10.1016/j.bmcl.2013.03.025	HCT-116	1
23558238	10.1016/j.bmcl.2013.03.025	HepG2	1
23558238	10.1016/j.bmcl.2013.03.025	MCF7	1
23558238	10.1016/j.bmcl.2013.03.025	HeLa	1
32223193	10.1021/acs.jnatprod.0c00003	SW-620	1
32223193	10.1021/acs.jnatprod.0c00003	RKO	1
32223193	10.1021/acs.jnatprod.0c00003	LoVo	1

Data from ChEMBL 36 via Core Engine