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Compound Detail

CHEMBL2376816

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C=C(C)[C@@]12O[C@@]3(c4ccccc4)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)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2376816
Phase Preclinical
Structure Type MOL
InChI Key QKMXESBAFIKRAD-MGAVNPOISA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

602.6
MW (Da)
2.17
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.26
QED
1
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 C34H34O10
MW 602.64
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 3.03

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 8.7 2.0 1
MCF7
CHEMBL387
 IC50 5.63 5.63 2360.0 1
U-937
CHEMBL612794
 IC50 4.88 4.88 13220.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.77 16880.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19090.0 1
HeLa
CHEMBL399
 IC50 4.72 4.72 19090.0 1
K562
CHEMBL385
 IC50 4.65 4.65 22530.0 1
HepG2
CHEMBL395
 IC50 4.62 4.62 24100.0 1
HL-60
CHEMBL383
 IC50 4.61 4.61 24350.0 1
HCT-116
CHEMBL394
 IC50 4.53 4.53 29280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells measured on da... 31860304
MCF7 IC50 = 2360.0 nM 5.63 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 23558238
U-937 IC50 = 13220.0 nM 4.88 Cytotoxicity against human U937 cells after 48 hrs by MTT assay 23558238
NON-PROTEIN TARGET IC50 = 16880.0 nM 4.77 Cytotoxicity against human A375-S2 cells after 48 hrs by MTT assay 23558238
A549 IC50 = 19090.0 nM 4.72 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23558238
HeLa IC50 = 19090.0 nM 4.72 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 23558238
K562 IC50 = 22530.0 nM 4.65 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 23558238
HepG2 IC50 = 24100.0 nM 4.62 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 23558238
HL-60 IC50 = 24350.0 nM 4.61 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23558238
HCT-116 IC50 = 29280.0 nM 4.53 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 23558238

Literature References

PubMed DOI Target Context # Activities
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
31860304 10.1021/acs.jnatprod.9b00993 Unchecked 1
31860304 10.1021/acs.jnatprod.9b00993 Human immunodeficiency virus 1 1
31860304 10.1021/acs.jnatprod.9b00993 MT4 1
32223193 10.1021/acs.jnatprod.0c00003 SW-620 1
32223193 10.1021/acs.jnatprod.0c00003 RKO 1
32223193 10.1021/acs.jnatprod.0c00003 LoVo 1

Data from ChEMBL 36 via Core Engine