Compound Detail

CHEMBL1709376

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COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)O)n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1709376
Phase	Preclinical
Structure Type	MOL
InChI Key	PORPGZWBHAMTPH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

4.47

ALogP

HBA

HBD

83.2

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.87

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fructose-bisphosphate aldolase CHEMBL1287620	IC50	5.87	5.87	1349.0	1
No relevant target CHEMBL2362975	IC50	5.61	5.61	2456.0	1
HCT-116 CHEMBL394	IC50	5.0	5.0	10000.0	1
ZR-75-30 CHEMBL1075613	IC50	4.85	4.85	14000.0	1
A549 CHEMBL392	IC50	4.43	4.43	37000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fructose-bisphosphate aldolase	IC50	=	1349.0	nM	5.87	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
No relevant target	IC50	=	2456.0	nM	5.61	PubChem BioAssay. Counterscreen for inhibitors of the fructose-bisphosphate aldo...	-
HCT-116	IC50	=	10000.0	nM	5.0	Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay	30109001
ZR-75-30	IC50	=	14000.0	nM	4.85	Antiproliferative activity against human ZR-7530 cells after 72 hrs by MTT assay	30109001
A549	IC50	=	37000.0	nM	4.43	Antiproliferative activity against human A549 cells after 72 hrs by MTT assay	30109001

PubMed	DOI	Target Context	# Activities
30109001	10.1039/C8MD00219C	Unchecked	2
30109001	10.1039/C8MD00219C	A549	1
30109001	10.1039/C8MD00219C	HCT-116	1
30109001	10.1039/C8MD00219C	ZR-75-30	1

Data from ChEMBL 36 via Core Engine