Compound Detail

CHEMBL280986

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

CC(C)=CCC[C@](C)(O)C1CC[C@]2(C)C1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL280986
Phase	Preclinical
Structure Type	MOL
InChI Key	PYXFVCFISTUSOO-NKYJHZBASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

460.7

MW (Da)

6.50

ALogP

HBA

HBD

60.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C30H52O3
MW	460.74
Aromatic Rings	0
Heavy Atoms	33
NP-Likeness	3.15

Activity Summary

IC50 14 meas. best 5.33

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	5.33	5.33	4690.0	1
SW480 CHEMBL612544	IC50	5.05	5.05	8990.0	1
LNCaP C4-2 CHEMBL4296460	IC50	4.89	4.765	13000.0	2
SF-188 CHEMBL614906	IC50	4.62	4.62	24000.0	1
REH CHEMBL2366320	IC50	4.61	4.61	24450.0	1
Estrogen receptor CHEMBL206	IC50	4.58	4.58	26300.0	1
RS4-11 CHEMBL2366159	IC50	4.57	4.57	27190.0	1
Unchecked CHEMBL612545	IC50	4.51	4.465	30640.0	2
LNCaP CHEMBL612518	IC50	4.39	4.335	41000.0	2
HT-1080 CHEMBL614580	IC50	4.12	4.12	76800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	4690.0	nM	5.33	Antiproliferative activity against human HCT-116 cells assessed as cell growth i...	32007667
SW480	IC50	=	8990.0	nM	5.05	Antiproliferative activity against human SW480 cells assessed as cell growth inh...	32007667
LNCaP C4-2	IC50	=	13000.0	nM	4.89	Antiproliferative activity against human LNCaP C4-2 cells assessed as cell growt...	32007667
LNCaP C4-2	IC50	=	23000.0	nM	4.64	Antiproliferative activity against human LNCaP C4-2 cells assessed as cell growt...	32007667
SF-188	IC50	=	24000.0	nM	4.62	Antiproliferative activity against human SF-188 cells assessed as inhibition of ...	32007667
REH	IC50	=	24450.0	nM	4.61	Antiproliferative activity against human REH cells assessed as cell growth inhib...	32007667
Estrogen receptor	IC50	=	26300.0	nM	4.58	Displacement of [3H]-17beta-estradiol to estrogen receptor (unknown origin)	32007667
RS4-11	IC50	=	27190.0	nM	4.57	Antiproliferative activity against human RS4-11 cells assessed as cell growth in...	32007667
Unchecked	IC50	=	30640.0	nM	4.51	Antiproliferative activity against human Ectopic endometrial stromal cell assess...	32007667
Unchecked	IC50	=	38000.0	nM	4.42	Antiproliferative activity against human U-87 MG cells assessed as inhibition of...	32007667
LNCaP	IC50	=	41000.0	nM	4.39	Antiproliferative activity against human LNCAP cells assessed as cell growth inh...	32007667
LNCaP	IC50	=	53000.0	nM	4.28	Antiproliferative activity against human LNCAP cells assessed as cell growth inh...	32007667
HT-1080	IC50	=	76800.0	nM	4.12	Antiproliferative activity against human HT-1080 cells assessed as inhibition of...	32007667

Literature References

PubMed	DOI	Target Context	# Activities
32007667	10.1016/j.ejmech.2020.112087	Unchecked	3
32007667	10.1016/j.ejmech.2020.112087	HCT-116	2
32007667	10.1016/j.ejmech.2020.112087	LNCaP	2
32007667	10.1016/j.ejmech.2020.112087	LNCaP C4-2	2
32007667	10.1016/j.ejmech.2020.112087	Stromelysin-1	2
32007667	10.1016/j.ejmech.2020.112087	SW480	1
32007667	10.1016/j.ejmech.2020.112087	Estrogen receptor	1
32007667	10.1016/j.ejmech.2020.112087	HT-1080	1
32007667	10.1016/j.ejmech.2020.112087	SF-188	1
32007667	10.1016/j.ejmech.2020.112087	Ishikawa	1
32007667	10.1016/j.ejmech.2020.112087	RL95-2	1
32007667	10.1016/j.ejmech.2020.112087	REH	1
32007667	10.1016/j.ejmech.2020.112087	RS4-11	1

Data from ChEMBL 36 via Core Engine