Compound Detail

CHEMBL5273886

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Cc1ccc(N2c3ccccc3C(=O)N3CCc4c([nH]c5ccccc45)C32)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5273886
Phase	Preclinical
Structure Type	MOL
InChI Key	AQPUUHKHVXAWSU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

379.5

MW (Da)

5.33

ALogP

HBA

HBD

39.3

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 4 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HGC-27 CHEMBL1075463	IC50	5.16	5.16	6980.0	1
HT-29 CHEMBL384	IC50	5.11	5.11	7760.0	1
GES1 CHEMBL4296415	IC50	5.08	5.08	8240.0	1
MCF7 CHEMBL387	IC50	4.92	4.92	11960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HGC-27	IC50	=	6980.0	nM	5.16	Antiproliferative activity against human HGC-27 cells assessed as inhibition of ...	34990980
HT-29	IC50	=	7760.0	nM	5.11	Antiproliferative activity against human HT-29 cells assessed as inhibition of c...	34990980
GES1	IC50	=	8240.0	nM	5.08	Antiproliferative activity against human GES1 cells assessed as inhibition of ce...	34990980
MCF7	IC50	=	11960.0	nM	4.92	Antiproliferative activity against human MCF7 cells assessed as inhibition of ce...	34990980

PubMed	DOI	Target Context	# Activities
34990980	10.1016/j.bmc.2021.116595	GES1	1
34990980	10.1016/j.bmc.2021.116595	HGC-27	1
34990980	10.1016/j.bmc.2021.116595	HT-29	1
34990980	10.1016/j.bmc.2021.116595	HepG2	1
34990980	10.1016/j.bmc.2021.116595	A549	1
34990980	10.1016/j.bmc.2021.116595	MCF7	1
34990980	10.1016/j.bmc.2021.116595	DNA topoisomerase 1	1
34990980	10.1016/j.bmc.2021.116595	DNA topoisomerase II	1

Data from ChEMBL 36 via Core Engine