Compound Detail

CHEMBL1078221

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C=C(C=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1078221
Phase	Preclinical
Structure Type	MOL
InChI Key	OTNMMCVDNMEIGO-FZFNOLFKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

470.7

MW (Da)

6.27

ALogP

HBA

HBD

74.6

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 12 meas. best 6.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CCRF-CEM CHEMBL382	IC50	6.1	6.1	800.0	1
Unchecked CHEMBL612545	IC50	5.89	5.805	1300.0	2
MDA-MB-231 CHEMBL400	IC50	5.86	5.86	1370.0	1
HCT-116 CHEMBL394	IC50	5.72	5.54	1900.0	2
U2OS CHEMBL615023	IC50	5.66	5.66	2200.0	1
MRC5 CHEMBL614181	IC50	5.58	5.58	2600.0	1
K562 CHEMBL385	IC50	5.47	5.47	3400.0	1
CEM-DNR CHEMBL614547	IC50	5.42	5.42	3800.0	1
BJ CHEMBL614358	IC50	5.17	5.17	6700.0	1
SW948 CHEMBL1075598	IC50	4.83	4.83	14880.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CCRF-CEM	IC50	=	800.0	nM	6.1	Cytotoxicity against human CCRF-CEM cells assessed as reduction in cell viabilit...	34311159
Unchecked	IC50	=	1300.0	nM	5.89	Cytotoxicity against paclitaxel resistant human K562-Tax cells assessed as reduc...	34311159
MDA-MB-231	IC50	=	1370.0	nM	5.86	Antiproliferative activity against human MDA-MB-231 cells after 3 days by MTT as...	19691293
HCT-116	IC50	=	1900.0	nM	5.72	Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability...	34311159
Unchecked	IC50	=	1900.0	nM	5.72	Cytotoxicity against human HCT116 p53-null cells assessed as reduction in cell v...	34311159
U2OS	IC50	=	2200.0	nM	5.66	Cytotoxicity against human U2OS cells assessed as reduction in cell viability me...	34311159
MRC5	IC50	=	2600.0	nM	5.58	Cytotoxicity against human MRC5 cells assessed as reduction in cell viability me...	34311159
K562	IC50	=	3400.0	nM	5.47	Cytotoxicity against human K562 cells assessed as reduction in cell viability me...	34311159
CEM-DNR	IC50	=	3800.0	nM	5.42	Cytotoxicity against daunorubicin resistant human CEM-DNR cells assessed as redu...	34311159
HCT-116	IC50	=	4380.0	nM	5.36	Antiproliferative activity against human HCT116 cells after 3 days by XTT assay	19691293
BJ	IC50	=	6700.0	nM	5.17	Cytotoxicity against human BJ cells assessed as reduction in cell viability meas...	34311159
SW948	IC50	=	14880.0	nM	4.83	Antiproliferative activity against human SW948 cells after 3 days by XTT assay	19691293

PubMed	DOI	Target Context	# Activities
26592171	10.1016/j.bmcl.2015.10.035	LLC-PK1	8
26592171	10.1016/j.bmcl.2015.10.035	Unchecked	3
34311159	10.1016/j.ejmech.2021.113706	Unchecked	2
19691293	10.1021/np900312u	MDA-MB-231	1
19691293	10.1021/np900312u	HCT-116	1
19691293	10.1021/np900312u	SW948	1
19691293	10.1021/np900312u	DNA topoisomerase 1	1
19691293	10.1021/np900312u	DNA topoisomerase 2-alpha	1
34311159	10.1016/j.ejmech.2021.113706	CCRF-CEM	1
34311159	10.1016/j.ejmech.2021.113706	CEM-DNR	1
34311159	10.1016/j.ejmech.2021.113706	HCT-116	1
34311159	10.1016/j.ejmech.2021.113706	K562	1
34311159	10.1016/j.ejmech.2021.113706	A549	1
34311159	10.1016/j.ejmech.2021.113706	U2OS	1
34311159	10.1016/j.ejmech.2021.113706	BJ	1
34311159	10.1016/j.ejmech.2021.113706	MRC5	1

Data from ChEMBL 36 via Core Engine