Compound Detail

CHEMBL127939

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CC(C)=CC(=O)NCCc1c2c(c3nccc4c3c1Nc1ccccc1-4)NC(=O)CS2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL127939
Phase	Preclinical
Structure Type	MOL
InChI Key	HYPFBWXPSYPBCL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

430.5

MW (Da)

4.63

ALogP

HBA

HBD

83.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.09

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	5.09	5.09	8100.0	1
SW480 CHEMBL612544	IC50	5.0	5.0	9990.0	1
HCT-116 CHEMBL394	IC50	4.79	4.755	16300.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	8100.0	nM	5.09	Tested for the cytotoxicity against the repair deficient xrs-6 chinese hamster o...	7525959
SW480	IC50	=	9990.0	nM	5.0	Cytotoxicity against human SW480 cells after 48 hrs by MTT assay	23961991
HCT-116	IC50	=	16300.0	nM	4.79	Tested for the cytotoxicity to inhibit replication assay against the human colon...	7525959
HCT-116	IC50	=	19000.0	nM	4.72	Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay	23961991

PubMed	DOI	Target Context	# Activities
7525959	10.1021/jm00048a017	HCT-116	1
7525959	10.1021/jm00048a017	ADMET	1
7525959	10.1021/jm00048a017	NON-PROTEIN TARGET	1
7525959	10.1021/jm00048a017	DNA topoisomerase II	1
7525959	10.1021/jm00048a017	Unchecked	1
23961991	10.1021/np400284z	A-375	1
23961991	10.1021/np400284z	SW480	1
23961991	10.1021/np400284z	HCT-116	1

Data from ChEMBL 36 via Core Engine