Compound Detail

CHEMBL5189105

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c1c(CN2CCCC2)c(-c2cc3ccc4c(c3cn2)OCO4)cc2c1OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5189105
Phase	Preclinical
Structure Type	MOL
InChI Key	CXNYPIZFJKWFNE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

376.4

MW (Da)

3.96

ALogP

HBA

HBD

53.0

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H20N2O4
MW	376.41
Aromatic Rings	3
Heavy Atoms	28
NP-Likeness	-0.09

Activity Summary

IC50 14 meas. best 5.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCCLM9 CHEMBL5209889	IC50	5.03	5.03	9420.0	1
HT-29 CHEMBL384	IC50	4.91	4.91	12230.0	1
Huh-7 CHEMBL614039	IC50	4.91	4.91	12330.0	1
BGC-823 CHEMBL614526	IC50	4.91	4.91	12350.0	1
RKO CHEMBL614879	IC50	4.88	4.88	13140.0	1
C6 CHEMBL614657	IC50	4.74	4.74	18010.0	1
SGC-7901 CHEMBL614909	IC50	4.7	4.7	19970.0	1
MGC-803 CHEMBL3706566	IC50	4.68	4.68	21100.0	1
SW480 CHEMBL612544	IC50	4.66	4.66	21900.0	1
HCT-116 CHEMBL394	IC50	4.65	4.65	22210.0	1
HGC-27 CHEMBL1075463	IC50	4.54	4.54	28940.0	1
HepG2 CHEMBL395	IC50	4.49	4.49	32140.0	1
A549 CHEMBL392	IC50	4.29	4.29	51840.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCCLM9	IC50	=	9420.0	nM	5.03	Antiproliferative activity against human HCCLM9 cells measured after 72 hrs by M...	35462164
Huh-7	IC50	=	12330.0	nM	4.91	Antiproliferative activity against human Huh-7 cells measured after 72 hrs by MT...	35462164
HT-29	IC50	=	12230.0	nM	4.91	Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT...	35462164
BGC-823	IC50	=	12350.0	nM	4.91	Antiproliferative activity against human BGC-823 cells measured after 72 hrs by ...	35462164
RKO	IC50	=	13140.0	nM	4.88	Antiproliferative activity against human RKO cells measured after 72 hrs by MTT ...	35462164
C6	IC50	=	18010.0	nM	4.74	Antiproliferative activity against human C6 cells measured after 72 hrs by MTT a...	35462164
SGC-7901	IC50	=	19970.0	nM	4.7	Antiproliferative activity against human SGC-7901 cells measured after 72 hrs by...	35462164
MGC-803	IC50	=	21100.0	nM	4.68	Antiproliferative activity against human MGC-803 cells measured after 72 hrs by ...	35462164
SW480	IC50	=	21900.0	nM	4.66	Antiproliferative activity against human SW480 cells measured after 72 hrs by MT...	35462164
HCT-116	IC50	=	22210.0	nM	4.65	Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ...	35462164
HGC-27	IC50	=	28940.0	nM	4.54	Antiproliferative activity against human HGC-27 cells measured after 72 hrs by M...	35462164
HepG2	IC50	=	32140.0	nM	4.49	Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT...	35462164
A549	IC50	=	51840.0	nM	4.29	Antiproliferative activity against human A549 cells measured after 72 hrs by MTT...	35462164

Literature References

PubMed	DOI	Target Context	# Activities
35462164	10.1016/j.ejmech.2022.114376	HCCLM9	1
35462164	10.1016/j.ejmech.2022.114376	Huh-7	1
35462164	10.1016/j.ejmech.2022.114376	HepG2	1
35462164	10.1016/j.ejmech.2022.114376	HT-29	1
35462164	10.1016/j.ejmech.2022.114376	HCT-116	1
35462164	10.1016/j.ejmech.2022.114376	SW480	1
35462164	10.1016/j.ejmech.2022.114376	RKO	1
35462164	10.1016/j.ejmech.2022.114376	HGC-27	1
35462164	10.1016/j.ejmech.2022.114376	SGC-7901	1
35462164	10.1016/j.ejmech.2022.114376	BGC-823	1
35462164	10.1016/j.ejmech.2022.114376	MGC-803	1
35462164	10.1016/j.ejmech.2022.114376	C6	1
35462164	10.1016/j.ejmech.2022.114376	U-87 MG	1
35462164	10.1016/j.ejmech.2022.114376	A549	1
35462164	10.1016/j.ejmech.2022.114376	L02	1

Data from ChEMBL 36 via Core Engine