Compound Detail

CHEMBL1078316

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C=C(C)[C@@H]1CC[C@]2(C(=O)NS(=O)(=O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)NS(=O)(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1078316
Phase	Preclinical
Structure Type	MOL
InChI Key	MUWOUAHJNXFFGU-CCSKKOMLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

779.1

MW (Da)

8.63

ALogP

HBA

HBD

135.7

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MDA-MB-231 CHEMBL400	IC50	6.04	6.04	920.0	1
HCT-116 CHEMBL394	IC50	4.88	4.88	13340.0	1
SW948 CHEMBL1075598	IC50	4.76	4.76	17370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MDA-MB-231	IC50	=	920.0	nM	6.04	Antiproliferative activity against human MDA-MB-231 cells after 3 days by MTT as...	19691293
HCT-116	IC50	=	13340.0	nM	4.88	Antiproliferative activity against human HCT116 cells after 3 days by XTT assay	19691293
SW948	IC50	=	17370.0	nM	4.76	Antiproliferative activity against human SW948 cells after 3 days by XTT assay	19691293

PubMed	DOI	Target Context	# Activities
19691293	10.1021/np900312u	MDA-MB-231	1
19691293	10.1021/np900312u	HCT-116	1
19691293	10.1021/np900312u	SW948	1
19691293	10.1021/np900312u	DNA topoisomerase 1	1
19691293	10.1021/np900312u	DNA topoisomerase 2-alpha	1

Data from ChEMBL 36 via Core Engine