Compound Detail

CHEMBL89997

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CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL89997
Phase	Preclinical
Structure Type	MOL
InChI Key	PZWMPQLHLZWVMM-ORPXVGQASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

831.9

MW (Da)

3.33

ALogP

HBA

HBD

221.3

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C45H53NO14
MW	831.91
Aromatic Rings	2
Heavy Atoms	60
NP-Likeness	2.12

Activity Summary

IC50 5 meas. best 9.35

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	9.35	9.35	0.5	1
MCF7 CHEMBL387	IC50	9.27	8.11	0.5	2
HT-29 CHEMBL384	IC50	9.02	9.02	1.0	1
A121 CHEMBL613106	IC50	8.85	8.85	1.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	0.45	nM	9.35	Cytotoxicity against human A549 non small cell lung cell lines	-
MCF7	IC50	=	0.54	nM	9.27	Cytotoxicity against human breast MCF-7 cancer cell lines	-
HT-29	IC50	=	0.96	nM	9.02	Cytotoxicity against human colon HT-29 cell lines	-
A121	IC50	=	1.4	nM	8.85	Cytotoxicity against human A121 ovarian cells	-
MCF7	IC50	=	113.0	nM	6.95	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