Compound Detail

CHEMBL237068

Enter ChEMBL ID:

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

C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL237068
Phase	Preclinical
Structure Type	MOL
InChI Key	FOMHDOVMNXLOCJ-XJUPONHNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

604.9

MW (Da)

4.82

ALogP

HBA

HBD

119.6

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.29

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.29	5.29	5100.0	2
A549 CHEMBL392	IC50	5.14	5.14	7300.0	2
DLD-1 CHEMBL614285	IC50	5.0	5.0	10100.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	5100.0	nM	5.29	Cytotoxicity against human WS1 cells assessed as cell viability after 48 hrs	17614290
ADMET	IC50	=	5100.0	nM	5.29	Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test	19200744
A549	IC50	=	7300.0	nM	5.14	Cytotoxicity against human A549 cells assessed as cell viability after 48 hrs	17614290
A549	IC50	=	7300.0	nM	5.14	Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test	19200744
DLD-1	IC50	=	10100.0	nM	5.0	Cytotoxicity against human DLD1 cells assessed as cell viability after 48 hrs	17614290
DLD-1	IC50	=	10100.0	nM	5.0	Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test	19200744

PubMed	DOI	Target Context	# Activities
19200744	10.1016/j.bmc.2009.01.022	ADMET	3
19200744	10.1016/j.bmc.2009.01.022	A549	2
19200744	10.1016/j.bmc.2009.01.022	DLD-1	2
17614290	10.1016/j.bmc.2007.06.033	A549	1
17614290	10.1016/j.bmc.2007.06.033	DLD-1	1
17614290	10.1016/j.bmc.2007.06.033	ADMET	1

Data from ChEMBL 36 via Core Engine