Compound Detail

CHEMBL513640

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CC(C)=CC[C@H](OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513640
Phase	Preclinical
Structure Type	MOL
InChI Key	BATBOVZTQBLKIL-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

3.64

ALogP

HBA

HBD

100.9

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 14 meas. best 6.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vero CHEMBL391	IC50	6.5	6.5	320.0	1
MDA-MB-231 CHEMBL400	IC50	6.5	6.5	320.0	1
AU565 CHEMBL1075393	IC50	6.21	6.21	620.0	1
SK-BR-3 CHEMBL613834	IC50	6.17	6.17	680.0	1
NIH3T3 CHEMBL614822	IC50	6.11	6.11	770.0	1
HT-29 CHEMBL384	IC50	6.1	6.1	800.0	1
SAOS-2 CHEMBL614894	IC50	6.08	6.08	840.0	1
HeLa CHEMBL399	IC50	6.02	6.02	960.0	1
HepG2 CHEMBL395	IC50	6.0	6.0	1000.0	1
PC-3 CHEMBL390	IC50	5.96	5.96	1100.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.39	5.39	4090.0	1
DU-145 CHEMBL613508	IC50	5.32	5.32	4810.0	1
MCF7 CHEMBL387	IC50	5.29	5.29	5150.0	1
LNCaP CHEMBL612518	IC50	4.95	4.95	11260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	320.0	nM	6.5	Cytotoxicity against human MDA-MB-231 cells after 48 hrs by MTT assay	20405844
Vero	IC50	=	320.0	nM	6.5	Cytotoxicity against african green monkey Vero cells after 48 hrs by MTT assay	20405844
AU565	IC50	=	620.0	nM	6.21	Cytotoxicity against human AU565 cells after 48 hrs by MTT assay	20405844
SK-BR-3	IC50	=	680.0	nM	6.17	Cytotoxicity against human SKBR3 cells after 48 hrs by MTT assay	20405844
NIH3T3	IC50	=	770.0	nM	6.11	Cytotoxicity against mouse 3T3 cells after 48 hrs by MTT assay	20405844
HT-29	IC50	=	800.0	nM	6.1	Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay	20405844
SAOS-2	IC50	=	840.0	nM	6.08	Cytotoxicity against human Saos2 cells after 48 hrs by MTT assay	20405844
HeLa	IC50	=	960.0	nM	6.02	Cytotoxicity against human HeLa cells after 48 hrs by MTT assay	20405844
HepG2	IC50	=	1000.0	nM	6.0	Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay	20405844
PC-3	IC50	=	1100.0	nM	5.96	Cytotoxicity against human PC3 cells after 48 hrs by MTT assay	20405844
NON-PROTEIN TARGET	IC50	=	4090.0	nM	5.39	Cytotoxicity against human Hep3B cells after 48 hrs by MTT assay	20405844
DU-145	IC50	=	4810.0	nM	5.32	Cytotoxicity against human DU145 cells after 48 hrs by MTT assay	20405844
MCF7	IC50	=	5150.0	nM	5.29	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	20405844
LNCaP	IC50	=	11260.0	nM	4.95	Cytotoxicity against human LNCAP cells after 48 hrs by MTT assay	20405844

PubMed	DOI	Target Context	# Activities
12502328	10.1021/np010599w	Enterococcus faecalis	6
12502328	10.1021/np010599w	Staphylococcus aureus	6
12502328	10.1021/np010599w	Enterococcus faecium	3
20405844	10.1021/np900778j	PC-3	1
20405844	10.1021/np900778j	NIH3T3	1
20405844	10.1021/np900778j	NON-PROTEIN TARGET	1
20405844	10.1021/np900778j	SAOS-2	1
20405844	10.1021/np900778j	DU-145	1
20405844	10.1021/np900778j	SK-BR-3	1
20405844	10.1021/np900778j	HeLa	1
20405844	10.1021/np900778j	MCF7	1
20405844	10.1021/np900778j	LNCaP	1
20405844	10.1021/np900778j	HepG2	1
20405844	10.1021/np900778j	AU565	1
20405844	10.1021/np900778j	MDA-MB-231	1
20405844	10.1021/np900778j	HT-29	1
12502328	10.1021/np010599w	Pseudomonas aeruginosa	1
12502328	10.1021/np010599w	Escherichia coli	1
12502328	10.1021/np010599w	HepG2	1
12502328	10.1021/np010599w	HeLa	1

Data from ChEMBL 36 via Core Engine