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Compound Detail

CHEMBL4074906

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CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@]1(O)[C@@H](OC(C)=O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074906
Phase Preclinical
Structure Type MOL
InChI Key ZUTVFNRARULPEX-MPJLGPATSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

602.7
MW (Da)
1.84
ALogP
11
HBA
3
HBD
169.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C32H42O11
MW 602.68
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 3.25

Activity Summary

IC50 6 meas. best 7.32
EC50 2 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bromodomain-containing protein 4
CHEMBL1163125
 IC50 7.32 6.075 47.6 2
PC-3
CHEMBL390
 EC50 6.75 6.75 180.0 1
Bromodomain-containing protein 3
CHEMBL1795186
 IC50 6.68 5.95 210.0 2
LNCaP
CHEMBL612518
 EC50 5.92 5.92 1200.0 1
LNCaP
CHEMBL612518
 IC50 5.92 5.92 1200.0 1
PC-3M
CHEMBL4296484
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bromodomain-containing protein 4 IC50 = 47.6 nM 7.32 Inhibition of BRD4-BD1 (unknown origin) by fluorescence polarization assay 36577036
PC-3 EC50 = 180.0 nM 6.75 Antiproliferative activity against androgen-insensitive human PC-3 cells assesse... 36577036
Bromodomain-containing protein 3 IC50 = 210.0 nM 6.68 Inhibition of BRD3-BD1 (unknown origin) by fluorescence polarization assay 36577036
LNCaP EC50 = 1200.0 nM 5.92 Antiproliferative activity against androgen-sensitive human LNCaP cells assessed... 36577036
LNCaP IC50 = 1200.0 nM 5.92 Cytotoxicity against human LNCAP cells after 72 hrs by resazurin-based colorimet... 27071003
PC-3M IC50 = 1800.0 nM 5.75 Cytotoxicity against human PC3M cells after 72 hrs by resazurin-based colorimetr... 27071003
Bromodomain-containing protein 3 IC50 = 6002.0 nM 5.22 Inhibition of BRD3-BD2 (unknown origin) by fluorescence polarization assay 36577036
Bromodomain-containing protein 4 IC50 = 14770.0 nM 4.83 Inhibition of BRD4-BD2 (unknown origin) by fluorescence polarization assay 36577036

Literature References

PubMed DOI Target Context # Activities
36577036 10.1021/acs.jmedchem.2c01770 Unchecked 4
36577036 10.1021/acs.jmedchem.2c01770 Bromodomain-containing protein 3 2
36577036 10.1021/acs.jmedchem.2c01770 Bromodomain-containing protein 4 2
28257574 10.1021/acs.jmedchem.7b00069 ACHN 1
27071003 10.1021/acs.jnatprod.5b00911 LNCaP 1
27071003 10.1021/acs.jnatprod.5b00911 PC-3M 1
27071003 10.1021/acs.jnatprod.5b00911 MCF7 1
27071003 10.1021/acs.jnatprod.5b00911 NCI-H460 1
27071003 10.1021/acs.jnatprod.5b00911 SF-268 1
27071003 10.1021/acs.jnatprod.5b00911 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 WI-38 1

Data from ChEMBL 36 via Core Engine