Compound Detail

CHEMBL313351

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C/C=C/[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)C3[C@](C)(C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C)[C@@H](O)C[C@H]1OC[C@@]31OC(C)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL313351
Phase	Preclinical
Structure Type	MOL
InChI Key	HBRLRDOKYRAGEY-FEKBWSNWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

813.9

MW (Da)

3.03

ALogP

HBA

HBD

230.5

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C42H55NO15
MW	813.89
Aromatic Rings	1
Heavy Atoms	58
NP-Likeness	2.09

Activity Summary

IC50 5 meas. best 9.29

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	9.29	8.57	0.5	2
A549 CHEMBL392	IC50	9.27	9.27	0.5	1
HT-29 CHEMBL384	IC50	9.12	9.12	0.8	1
A121 CHEMBL613106	IC50	9.05	9.05	0.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	0.51	nM	9.29	Cytotoxicity against human breast MCF-7 cancer cell lines	-
A549	IC50	=	0.54	nM	9.27	Cytotoxicity against human A549 non small cell lung cell lines	-
HT-29	IC50	=	0.76	nM	9.12	Cytotoxicity against human colon HT-29 cell lines	-
A121	IC50	=	0.9	nM	9.05	Cytotoxicity against human A121 ovarian cells	-
MCF7	IC50	=	14.0	nM	7.85	Cytotoxicity against adriamycin resistant human breast MCF-7 cancer cell lines	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.1016/S0960-894X(01)80298-5	MCF7	2
-	10.1016/S0960-894X(01)80298-5	A121	1
-	10.1016/S0960-894X(01)80298-5	A549	1
-	10.1016/S0960-894X(01)80298-5	HT-29	1

Data from ChEMBL 36 via Core Engine