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Compound Detail

CHEMBL4087281

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CC[C@@]12CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN([C@@H]3c5cc6c(cc5O[C@@H]3[C@H]1O)NC1=C(C(=O)OC)C[C@]35CCO[C@H]3CCN3CC[C@@]16[C@@H]35)[C@@H]24
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4087281
Phase Preclinical
Structure Type MOL
InChI Key VZIFGRBPXXNJFG-FIWQTGPKSA-N
9
Targets
18
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

794.9
MW (Da)
4.00
ALogP
14
HBA
4
HBD
160.5
PSA (Ų)
0.25
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 C44H50N4O10
MW 794.90
Aromatic Rings 2
Heavy Atoms 58
NP-Likeness 1.91

Activity Summary

IC50 18 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.52 6.52 300.0 2
LNCaP
CHEMBL612518
 IC50 6.52 6.52 300.0 2
HCT-116
CHEMBL394
 IC50 6.4 6.4 400.0 2
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 2
MDA-MB-231
CHEMBL400
 IC50 6.1 6.1 800.0 2
PC-3
CHEMBL390
 IC50 5.96 5.96 1100.0 2
KB/VJ300
CHEMBL4513128
 IC50 5.85 5.37 1400.0 3
MCF7
CHEMBL387
 IC50 5.23 5.23 5900.0 2
MRC5
CHEMBL614181
 IC50 5.21 5.21 6200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 300.0 nM 6.52 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 27759387
LNCaP IC50 = 300.0 nM 6.52 Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay 30869890
HT-29 IC50 = 300.0 nM 6.52 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 30869890
LNCaP IC50 = 300.0 nM 6.52 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 27759387
HCT-116 IC50 = 400.0 nM 6.4 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 27759387
HCT-116 IC50 = 400.0 nM 6.4 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30869890
Unchecked IC50 = 500.0 nM 6.3 Cytotoxicity against human KB/S cells assessed as reduction in cell viability af... 27759387
Unchecked IC50 = 500.0 nM 6.3 Cytotoxicity against human KB/S cells after 72 hrs by MTT assay 30869890
MDA-MB-231 IC50 = 800.0 nM 6.1 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 30869890
MDA-MB-231 IC50 = 800.0 nM 6.1 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 27759387
PC-3 IC50 = 1100.0 nM 5.96 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 27759387
PC-3 IC50 = 1100.0 nM 5.96 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30869890
KB/VJ300 IC50 = 1400.0 nM 5.85 Cytotoxicity against human KB/VJ300 cells after 72 hrs in presence of vincristin... 30869890
MCF7 IC50 = 5900.0 nM 5.23 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 27759387
MCF7 IC50 = 5900.0 nM 5.23 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30869890
MRC5 IC50 = 6200.0 nM 5.21 Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay 30869890
KB/VJ300 IC50 = 7400.0 nM 5.13 Cytotoxicity against human KB/VJ300 cells assessed as reduction in cell viabilit... 27759387
KB/VJ300 IC50 = 7400.0 nM 5.13 Cytotoxicity against human KB/VJ300 cells after 72 hrs by MTT assay 30869890

Literature References

PubMed DOI Target Context # Activities
30869890 10.1021/acs.jnatprod.8b00919 KB/VJ300 2
30869890 10.1021/acs.jnatprod.8b00919 Unchecked 1
30869890 10.1021/acs.jnatprod.8b00919 MRC5 1
30869890 10.1021/acs.jnatprod.8b00919 HT-29 1
30869890 10.1021/acs.jnatprod.8b00919 HCT-116 1
30869890 10.1021/acs.jnatprod.8b00919 A549 1
30869890 10.1021/acs.jnatprod.8b00919 MDA-MB-231 1
30869890 10.1021/acs.jnatprod.8b00919 MCF7 1
30869890 10.1021/acs.jnatprod.8b00919 LNCaP 1
30869890 10.1021/acs.jnatprod.8b00919 PC-3 1
27759387 10.1021/acs.jnatprod.6b00674 MCF7 1
27759387 10.1021/acs.jnatprod.6b00674 A549 1
27759387 10.1021/acs.jnatprod.6b00674 HCT-116 1
27759387 10.1021/acs.jnatprod.6b00674 HT-29 1
27759387 10.1021/acs.jnatprod.6b00674 MDA-MB-231 1
27759387 10.1021/acs.jnatprod.6b00674 Unchecked 1
27759387 10.1021/acs.jnatprod.6b00674 KB/VJ300 1
27759387 10.1021/acs.jnatprod.6b00674 PC-3 1
27759387 10.1021/acs.jnatprod.6b00674 LNCaP 1

Data from ChEMBL 36 via Core Engine