Compound Detail

CHEMBL124083

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CC(C)=CC(=O)NCCc1c2c3c(ccnc3c3ncsc13)-c1ccccc1N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL124083
Phase	Preclinical
Structure Type	MOL
InChI Key	MNFNXENJKFDCLJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

400.5

MW (Da)

5.19

ALogP

HBA

HBD

66.9

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SW480 CHEMBL612544	IC50	5.1	5.1	8020.0	1
HCT-116 CHEMBL394	IC50	5.08	4.96	8300.0	2
A-375 CHEMBL613859	IC50	4.93	4.93	11800.0	1
ADMET CHEMBL612558	IC50	4.1	4.1	80000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SW480	IC50	=	8020.0	nM	5.1	Cytotoxicity against human SW480 cells after 48 hrs by MTT assay	23961991
HCT-116	IC50	=	8300.0	nM	5.08	Tested for the cytotoxicity to inhibit replication assay against the human colon...	7525959
A-375	IC50	=	11800.0	nM	4.93	Cytotoxicity against human A375 cells after 48 hrs by MTT assay	23961991
HCT-116	IC50	=	14400.0	nM	4.84	Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay	23961991
ADMET	IC50	=	80000.0	nM	4.1	Tested for the cytotoxicity against the repair deficient xrs-6 chinese hamster o...	7525959

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