Compound Detail

CHEMBL5289731

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C[C@H]1[C@@H](CCNC(=O)CC[C@H]2O[C@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5289731
Phase	Preclinical
Structure Type	MOL
InChI Key	QDNYGRJDRIMPOK-NTNYSLHWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

633.8

MW (Da)

5.77

ALogP

HBA

HBD

102.9

PSA (Å²)

0.37

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 5 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	8.1	8.1	8.0	1
HT-29 CHEMBL384	IC50	5.96	5.96	1100.0	1
EL4 CHEMBL614293	IC50	5.0	5.0	10100.0	1
BeWo CHEMBL614525	IC50	4.92	4.92	12100.0	1
P388 CHEMBL389	IC50	4.78	4.78	16800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	8.0	nM	8.1	Antiproliferative activity against human MCF7 cells assessed as reduction in cel...	27010926
HT-29	IC50	=	1100.0	nM	5.96	Antiproliferative activity against human HT-29 cells assessed as reduction in ce...	27010926
EL4	IC50	=	10100.0	nM	5.0	Antiproliferative activity against mouse EL4 cells assessed as cell growth inhib...	27010926
BeWo	IC50	=	12100.0	nM	4.92	Antiproliferative activity against human BeWo cells assessed as reduction in cel...	27010926
P388	IC50	=	16800.0	nM	4.78	Antiproliferative activity against mouse P388 cells assessed as cell growth inhi...	27010926

PubMed	DOI	Target Context	# Activities
27010926	10.1021/acs.jmedchem.5b01380	MCF7	1
27010926	10.1021/acs.jmedchem.5b01380	HT-29	1
27010926	10.1021/acs.jmedchem.5b01380	BeWo	1
27010926	10.1021/acs.jmedchem.5b01380	P388	1
27010926	10.1021/acs.jmedchem.5b01380	EL4	1

Data from ChEMBL 36 via Core Engine