Compound Detail

CHEMBL4291195

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(=O)O[C@@]1(C2/C(C)=C(/O)C(=O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@H]2OC(=O)c2cccc(Cl)c2)C3(C)C)CO[C@H]1CCO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4291195
Phase	Preclinical
Structure Type	MOL
InChI Key	JLKBDTLORNIUAH-GJHCKHDYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

820.3

MW (Da)

4.59

ALogP

HBA

HBD

224.4

PSA (Å²)

0.12

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.94

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	8.94	8.94	1.1	1
HEY CHEMBL613869	IC50	6.09	6.09	820.0	1
Unchecked CHEMBL612545	IC50	5.8	5.0225	1578.0	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	1.15	nM	8.94	Cytotoxicity against human SKOV3 cells after 72 to 120 hrs by sulforhodamine B a...	29517223
HEY	IC50	=	820.0	nM	6.09	Cytotoxicity against human HEY cells after 72 to 120 hrs by sulforhodamine B ass...	29517223
Unchecked	IC50	=	1578.0	nM	5.8	Cytotoxicity against vinblastine-resistant human SKVLB1 cells after 72 to 120 hr...	29517223
Unchecked	IC50	=	13000.0	nM	4.89	Cytotoxicity against human Hey/Ixab80 cells after 72 to 120 hrs by sulforhodamin...	29517223
Unchecked	IC50	=	13900.0	nM	4.86	Cytotoxicity against human Hey/EpoB8 cells after 72 to 120 hrs by sulforhodamine...	29517223
Unchecked	IC50	=	28800.0	nM	4.54	Cytotoxicity against human Hey/Tx100 cells after 72 to 120 hrs by sulforhodamine...	29517223

PubMed	DOI	Target Context	# Activities
29517223	10.1021/acs.jnatprod.7b01047	Unchecked	12
29517223	10.1021/acs.jnatprod.7b01047	SK-OV-3	2
29517223	10.1021/acs.jnatprod.7b01047	Tubulin beta-4 chain	1
29517223	10.1021/acs.jnatprod.7b01047	HEY	1

Data from ChEMBL 36 via Core Engine