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Compound Detail

CHEMBL2376817

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C=C(C)[C@@]12OC3(/C=C/C=C/CCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376817
Phase Preclinical
Structure Type MOL
InChI Key PVCYGTPNUOIKHH-SQADMDDHSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

600.7
MW (Da)
2.80
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.11
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H44O10
MW 600.71
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 3.63

Activity Summary

IC50 10 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 6.72 5.635 190.0 2
HepG2
CHEMBL395
 IC50 4.87 4.87 13500.0 1
A549
CHEMBL392
 IC50 4.73 4.73 18780.0 1
HL-60
CHEMBL383
 IC50 4.64 4.64 22700.0 1
HeLa
CHEMBL399
 IC50 4.59 4.59 25520.0 1
U-937
CHEMBL612794
 IC50 4.56 4.56 27360.0 1
HT-1080
CHEMBL614580
 IC50 4.54 4.54 28800.0 1
K562
CHEMBL385
 IC50 4.53 4.53 29350.0 1
HCT-116
CHEMBL394
 IC50 4.33 4.33 46790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 190.0 nM 6.72 Inhibition of melanin production in alpha-MSH stimulated mouse B16 cells after 7... 23623417
HepG2 IC50 = 13500.0 nM 4.87 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23558238
A549 IC50 = 18780.0 nM 4.73 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23558238
HL-60 IC50 = 22700.0 nM 4.64 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23558238
HeLa IC50 = 25520.0 nM 4.59 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23558238
U-937 IC50 = 27360.0 nM 4.56 Cytotoxicity against human U937 cells after 48 hrs by MTT assay 23558238
B16 IC50 = 28000.0 nM 4.55 Cytotoxicity against alpha-MSH stimulated mouse B16 cells after 72 hrs by MTT as... 23623417
HT-1080 IC50 = 28800.0 nM 4.54 Cytotoxicity against human HT1080 cells after 48 hrs by MTT assay 23558238
K562 IC50 = 29350.0 nM 4.53 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23558238
HCT-116 IC50 = 46790.0 nM 4.33 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 23558238

Literature References

PubMed DOI Target Context # Activities
23623417 10.1016/j.bmcl.2013.03.096 B16 3
23558238 10.1016/j.bmcl.2013.03.025 K562 1
23558238 10.1016/j.bmcl.2013.03.025 U-937 1
23558238 10.1016/j.bmcl.2013.03.025 HL-60 1
23558238 10.1016/j.bmcl.2013.03.025 HT-1080 1
23558238 10.1016/j.bmcl.2013.03.025 NON-PROTEIN TARGET 1
23558238 10.1016/j.bmcl.2013.03.025 A549 1
23558238 10.1016/j.bmcl.2013.03.025 HCT-116 1
23558238 10.1016/j.bmcl.2013.03.025 HepG2 1
23558238 10.1016/j.bmcl.2013.03.025 MCF7 1
23558238 10.1016/j.bmcl.2013.03.025 HeLa 1

Data from ChEMBL 36 via Core Engine