Compound Detail

CHEMBL37030

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CO[C@H]([C@@H](C)C(=O)NC(Cc1ccccc1)c1nccs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL37030
Phase	Preclinical
Structure Type	MOL
InChI Key	RIUPGDFPWFWROQ-FOUXMGAGSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

810.1

MW (Da)

4.39

ALogP

HBA

HBD

144.5

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.61

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.61	8.61	2.5	1
L1210 CHEMBL386	IC50	8.56	8.56	2.7	1
HT-29 CHEMBL384	IC50	7.94	7.94	11.4	1
Tubulin CHEMBL2094134	IC50	4.89	4.89	13000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	2.48	nM	8.61	Inhibitory activity against growth of MCF-7 cell line	9554885
L1210	IC50	=	2.72	nM	8.56	Inhibitory activity against growth of L1210 cell line	9554885
HT-29	IC50	=	11.4	nM	7.94	Inhibitory activity against growth of HT-29 cell line	9554885
Tubulin	IC50	=	13000.0	nM	4.89	In vitro inhibition of tubulin polymerization measured as turbidity formed by ce...	9554885

PubMed	DOI	Target Context	# Activities
9554885	10.1021/jm970800t	HT-29	2
9554885	10.1021/jm970800t	MCF7	2
9554885	10.1021/jm970800t	L1210	2
9554885	10.1021/jm970800t	Tubulin	1

Data from ChEMBL 36 via Core Engine