Compound Detail

CHEMBL339531

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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)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	CHEMBL339531
Phase	Preclinical
Structure Type	MOL
InChI Key	NRISGROGJFACOP-LYEXFJIESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

827.9

MW (Da)

3.42

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	C43H57NO15
MW	827.92
Aromatic Rings	1
Heavy Atoms	59
NP-Likeness	2.13

Activity Summary

IC50 19 meas. best 9.57

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A549 CHEMBL392	IC50	9.57	9.5533	0.3	3
A2780 CHEMBL614004	IC50	9.52	9.15	0.3	4
A121 CHEMBL613106	IC50	9.34	9.3267	0.5	3
MCF7 CHEMBL387	IC50	9.26	8.716	0.6	5
HT-29 CHEMBL384	IC50	9.22	9.2067	0.6	3
MCF7R CHEMBL614327	IC50	7.92	7.92	12.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	0.27	nM	9.57	Cytotoxicity against human A549 non small cell lung cell lines	-
A549	IC50	=	0.27	nM	9.57	Concentration required to inhibit growth of human tumor A549 (NSCL) cell line.	8831755
A2780	IC50	=	0.3	nM	9.52	Cytotoxicity against A2780-C25, oxaliplatin-resistant Ovarian carcinoma cell lin...	8831755
A549	IC50	=	0.3	nM	9.52	Inhibition of the growth against human non-small-lung carcinoma (A549) cell line...	9022794
A2780	IC50	=	0.36	nM	9.44	Cytotoxicity against A2780-CP3, cisplatin-resistant Ovarian carcinoma cell line	8831755
A2780	IC50	=	0.4	nM	9.4	Cytotoxicity against A2780-WT, human ovarian carcinoma cell line	8831755
A121	IC50	=	0.46	nM	9.34	Concentration required to inhibit growth of human tumor A121 (ovarian) cell line...	8831755
A121	IC50	=	0.46	nM	9.34	Cytotoxicity against human A121 ovarian cells	-
A121	IC50	=	0.5	nM	9.3	Inhibition of the growth against human Ovarian Carcinoma (A121) cell line after ...	9022794
MCF7	IC50	=	0.55	nM	9.26	Concentration required to inhibit growth of human tumor MCF-7 (breast) cell line...	8831755
MCF7	IC50	=	0.55	nM	9.26	Cytotoxicity against human breast MCF-7 cancer cell lines	-
HT-29	IC50	=	0.6	nM	9.22	Inhibition of the growth against human Colon Carcinoma (HT-29) cell line after 7...	9022794
MCF7	IC50	=	0.6	nM	9.22	Inhibition of the growth against human mammary carcinoma (MCF-7) cell line after...	9022794
HT-29	IC50	=	0.63	nM	9.2	Concentration required to inhibit growth of human tumor HT-29 (colon) cell line.	8831755
HT-29	IC50	=	0.63	nM	9.2	Cytotoxicity against human colon HT-29 cell lines	-
A2780	IC50	=	5.7	nM	8.24	Cytotoxicity against A2780-DX5, Doxorubicin-resistant Ovarian carcinoma cell lin...	8831755
MCF7	IC50	=	12.0	nM	7.92	Concentration required to inhibit growth of human tumor MFC7-R (breast) cell lin...	8831755
MCF7R	IC50	=	12.0	nM	7.92	Inhibition of the growth against human mammary carcinoma 180 fold resistant to d...	9022794
MCF7	IC50	=	12.0	nM	7.92	Cytotoxicity against adriamycin resistant human breast MCF-7 cancer cell lines	-

Literature References

PubMed	DOI	Target Context	# Activities
8831755	10.1021/jm9604080	A2780	4
8831755	10.1021/jm9604080	MCF7	2
-	10.1016/S0960-894X(01)80298-5	MCF7	2
8831755	10.1021/jm9604080	A121	1
8831755	10.1021/jm9604080	A549	1
8831755	10.1021/jm9604080	HT-29	1
9022794	10.1021/jm9606711	A121	1
9022794	10.1021/jm9606711	A549	1
9022794	10.1021/jm9606711	HT-29	1
9022794	10.1021/jm9606711	MCF7	1
9022794	10.1021/jm9606711	MCF7R	1
-	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