Compound Detail

CHEMBL608244

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CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(=O)O[C@H](C(=O)N1C(=O)C=C(OC)[C@@H]1Cc1ccccc1)C(C)C)OC)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	CHEMBL608244
Phase	Preclinical
Structure Type	MOL
InChI Key	RDVNSQQWWPAKGB-LDAVOARVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

812.1

MW (Da)

4.06

ALogP

HBA

HBD

155.1

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	9.72	9.72	0.2	1
L1210 CHEMBL386	IC50	8.8	8.8	1.6	1
HT-29 CHEMBL384	IC50	6.4	6.4	396.0	1
Tubulin CHEMBL2094134	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.19	nM	9.72	Inhibitory activity against growth of MCF-7 cell line	9554885
L1210	IC50	=	1.58	nM	8.8	Inhibitory activity against growth of L1210 cell line	9554885
HT-29	IC50	=	396.0	nM	6.4	Inhibitory activity against growth of HT-29 cell line	9554885
Tubulin	IC50	=	3600.0	nM	5.44	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