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Compound Detail

CHEMBL4076720

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CCCCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076720
Phase Preclinical
Structure Type MOL
InChI Key BHXYPHYSLZMQJM-CDKFMWKUSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

506.7
MW (Da)
7.96
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H46O4
MW 506.73
Aromatic Rings 0
Heavy Atoms 37
NP-Likeness 2.87

Activity Summary

IC50 10 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.22 6.22 600.0 1
KB
CHEMBL398
 IC50 6.22 6.22 600.0 1
SGC-7901
CHEMBL614909
 IC50 6.14 6.14 730.0 1
Unchecked
CHEMBL612545
 IC50 6.13 6.13 739.0 1
HeLa
CHEMBL399
 IC50 6.1 6.1 790.0 1
MDA-MB-231
CHEMBL400
 IC50 6.05 6.05 900.0 1
Bel-7402
CHEMBL614279
 IC50 6.0 6.0 1010.0 1
HepG2
CHEMBL395
 IC50 5.98 5.98 1050.0 1
A549
CHEMBL392
 IC50 5.89 5.88 1300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 600.0 nM 6.22 Antiproliferative activity against human KB cells assessed as inhibition of cell... 34170694
MCF7 IC50 = 600.0 nM 6.22 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 34170694
SGC-7901 IC50 = 730.0 nM 6.14 Cytotoxic activity against human SGC7901 cells incubated for 48 hrs by MTT assay 28587825
Unchecked IC50 = 739.0 nM 6.13 Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... 32822186
HeLa IC50 = 790.0 nM 6.1 Cytotoxic activity against human HeLa cells incubated for 48 hrs by MTT assay 28587825
MDA-MB-231 IC50 = 900.0 nM 6.05 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 34170694
Bel-7402 IC50 = 1010.0 nM 6.0 Cytotoxic activity against human Bel7402 cells incubated for 48 hrs by MTT assay 28587825
HepG2 IC50 = 1050.0 nM 5.98 Cytotoxic activity against human HepG2 cells incubated for 48 hrs by MTT assay 28587825
A549 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 34170694
A549 IC50 = 1360.0 nM 5.87 Cytotoxic activity against human A549 cells incubated for 48 hrs by MTT assay 28587825

Literature References

PubMed DOI Target Context # Activities
32822186 10.1021/acs.jnatprod.0c00067 Unchecked 3
28587825 10.1016/j.bmcl.2017.05.083 A549 1
28587825 10.1016/j.bmcl.2017.05.083 Bel-7402 1
28587825 10.1016/j.bmcl.2017.05.083 SGC-7901 1
28587825 10.1016/j.bmcl.2017.05.083 HeLa 1
28587825 10.1016/j.bmcl.2017.05.083 HepG2 1
34170694 10.1021/acs.jnatprod.1c00262 Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 1
34170694 10.1021/acs.jnatprod.1c00262 A549 1
34170694 10.1021/acs.jnatprod.1c00262 MDA-MB-231 1
34170694 10.1021/acs.jnatprod.1c00262 KB 1
34170694 10.1021/acs.jnatprod.1c00262 MCF7 1

Data from ChEMBL 36 via Core Engine