Compound Detail

CHEMBL4743585

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C/C=C/C=C/C(=O)OCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(C(=O)OC)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4743585
Phase	Preclinical
Structure Type	MOL
InChI Key	QORORUUJHFZGOR-YGDVUYPLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

509.6

MW (Da)

3.95

ALogP

HBA

HBD

109.4

PSA (Å²)

0.31

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HaCaT CHEMBL614392	IC50	9.22	9.22	0.6	1
BXPC-3 CHEMBL614530	IC50	8.52	8.52	3.0	1
COLO357 CHEMBL614778	IC50	8.52	8.52	3.0	1
HEK293 CHEMBL614818	IC50	8.52	8.52	3.0	1
Unchecked CHEMBL612545	IC50	7.1	6.135	80.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HaCaT	IC50	=	0.6	nM	9.22	Cytotoxicity against human HaCaT cells assessed as inhibition of cell growth inc...	33479669
COLO357	IC50	=	3.0	nM	8.52	Cytotoxicity against human COLO-357 cells assessed as inhibition of cell growth ...	33479669
BXPC-3	IC50	=	3.0	nM	8.52	Cytotoxicity against human BxPC-3 cells assessed as inhibition of cell growth in...	33479669
HEK293	IC50	=	3.0	nM	8.52	Cytotoxicity against human HEK293 cells assessed as inhibition of cell growth in...	33479669
Unchecked	IC50	=	80.0	nM	7.1	Cytotoxicity against human L929 cells assessed as inhibition of cell growth incu...	33479669
Unchecked	IC50	=	6780.0	nM	5.17	Inhibition of lamb brain tubulin polymerization assessed as reduction in microtu...	33479669

PubMed	DOI	Target Context	# Activities
33479669	10.1039/d0md00060d	Unchecked	5
33479669	10.1039/d0md00060d	COLO357	2
33479669	10.1039/d0md00060d	ADMET	2
33479669	10.1039/d0md00060d	BXPC-3	1
33479669	10.1039/d0md00060d	HaCaT	1
33479669	10.1039/d0md00060d	HEK293	1

Data from ChEMBL 36 via Core Engine