Compound Detail

CHEMBL3605560

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CC(=O)OC[C@]12CC[C@H]3[C@@H](CC=C4C=CCC(=O)[C@@]43C)[C@]1(O)CC[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3605560
Phase	Preclinical
Structure Type	MOL
InChI Key	BFDSCBNQKZOCJH-GRVQADPTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

528.6

MW (Da)

3.09

ALogP

HBA

HBD

130.4

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C30H40O8
MW	528.64
Aromatic Rings	0
Heavy Atoms	38
NP-Likeness	3.24

Activity Summary

IC50 10 meas. best 6.88

EC50 2 meas. best 5.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Bromodomain-containing protein 3 CHEMBL1795186	IC50	6.88	6.73	130.7	2
Bromodomain-containing protein 4 CHEMBL1163125	IC50	6.53	6.285	294.0	2
LNCaP CHEMBL612518	EC50	5.96	5.96	1100.0	1
LNCaP CHEMBL612518	IC50	5.96	5.96	1100.0	1
Androgen receptor CHEMBL1871	IC50	5.62	5.5167	2400.0	3
PC-3 CHEMBL390	EC50	5.51	5.51	3100.0	1
PC-3 CHEMBL390	IC50	5.51	5.51	3100.0	1
NCI-H460 CHEMBL396	IC50	5.41	5.41	3900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Bromodomain-containing protein 3	IC50	=	130.7	nM	6.88	Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay	36577036
Bromodomain-containing protein 3	IC50	=	262.0	nM	6.58	Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay	36577036
Bromodomain-containing protein 4	IC50	=	294.0	nM	6.53	Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay	36577036
Bromodomain-containing protein 4	IC50	=	909.0	nM	6.04	Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay	36577036
LNCaP	EC50	=	1100.0	nM	5.96	Antiproliferative activity against androgen-sensitive human LNCaP cells assessed...	36577036
LNCaP	IC50	=	1100.0	nM	5.96	Cytotoxicity against human LNCAP cells assessed as inhibition of cell proliferat...	26305181
Androgen receptor	IC50	=	2400.0	nM	5.62	Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D...	26305181
PC-3	EC50	=	3100.0	nM	5.51	Antiproliferative activity against androgen-insensitive human PC-3 cells assesse...	36577036
PC-3	IC50	=	3100.0	nM	5.51	Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio...	26305181
Androgen receptor	IC50	=	3280.0	nM	5.48	Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D...	26305181
Androgen receptor	IC50	=	3520.0	nM	5.45	Inhibition of androgen receptor in human LNCAP cells assessed as inhibition of D...	26305181
NCI-H460	IC50	=	3900.0	nM	5.41	Cytotoxicity against human NCI-H460 cells assessed as inhibition of cell prolife...	26305181

Literature References

PubMed	DOI	Target Context	# Activities
26305181	10.1021/acs.jmedchem.5b00867	Androgen receptor	3
36577036	10.1021/acs.jmedchem.2c01770	Bromodomain-containing protein 3	2
36577036	10.1021/acs.jmedchem.2c01770	Bromodomain-containing protein 4	2
26305181	10.1021/acs.jmedchem.5b00867	LNCaP	1
26305181	10.1021/acs.jmedchem.5b00867	PC-3	1
26305181	10.1021/acs.jmedchem.5b00867	MCF7	1
26305181	10.1021/acs.jmedchem.5b00867	NCI-H460	1
26305181	10.1021/acs.jmedchem.5b00867	SF-268	1
26305181	10.1021/acs.jmedchem.5b00867	HFF	1
36577036	10.1021/acs.jmedchem.2c01770	LNCaP	1
36577036	10.1021/acs.jmedchem.2c01770	PC-3	1
36577036	10.1021/acs.jmedchem.2c01770	HFF	1

Data from ChEMBL 36 via Core Engine