Compound Detail

CHEMBL500999

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CC(=O)OC[C@H]1O[C@@H](Oc2ccc(NC(=O)CCCc3ccc(N(CCCl)CCCl)cc3)cc2)[C@H](F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL500999
Phase	Preclinical
Structure Type	MOL
InChI Key	MNYMTCMRAFWZJL-CYWWGENVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

685.6

MW (Da)

4.80

ALogP

HBA

HBD

129.7

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PA-1 CHEMBL614949	IC50	6.12	6.12	760.0	1
A549 CHEMBL392	IC50	5.72	5.72	1900.0	1
DLD-1 CHEMBL614285	IC50	5.0	5.0	10000.0	1
PC-3 CHEMBL390	IC50	4.96	4.96	11000.0	1
MCF7 CHEMBL387	IC50	4.58	4.58	26000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PA-1	IC50	=	760.0	nM	6.12	Cytotoxicity against human PA1 cells by resazurin reduction test	18424156
A549	IC50	=	1900.0	nM	5.72	Cytotoxicity against human A549 cells by resazurin reduction test	18424156
DLD-1	IC50	=	10000.0	nM	5.0	Cytotoxicity against human DLD1 cells by resazurin reduction test	18424156
PC-3	IC50	=	11000.0	nM	4.96	Cytotoxicity against human PC3 cells by resazurin reduction test	18424156
MCF7	IC50	=	26000.0	nM	4.58	Cytotoxicity against human MCF7 cells by resazurin reduction test	18424156

PubMed	DOI	Target Context	# Activities
18424156	10.1016/j.bmc.2008.03.038	L929	2
18424156	10.1016/j.bmc.2008.03.038	ADMET	1
18424156	10.1016/j.bmc.2008.03.038	PC-3	1
18424156	10.1016/j.bmc.2008.03.038	MCF7	1
18424156	10.1016/j.bmc.2008.03.038	A549	1
18424156	10.1016/j.bmc.2008.03.038	DLD-1	1
18424156	10.1016/j.bmc.2008.03.038	NON-PROTEIN TARGET	1
18424156	10.1016/j.bmc.2008.03.038	PA-1	1

Data from ChEMBL 36 via Core Engine