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Compound Detail

CHEMBL220132

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CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1cc5c(cc14)[C@@H]1[C@H](O5)[C@@H](O)[C@@]4(CC)CC(C(=O)OC)=C5Nc6c(cc(O)c(OC)c6OC)[C@@]56CCN1[C@@H]46)[C@@H]32
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220132
Phase Preclinical
Structure Type MOL
InChI Key XVLKCTCGGIJHCK-BFENJZFZSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

778.9
MW (Da)
4.79
ALogP
13
HBA
4
HBD
151.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C44H50N4O9
MW 778.90
Aromatic Rings 2
Heavy Atoms 57
NP-Likeness 2.06

Activity Summary

IC50 16 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.7 6.7 200.0 2
MCF7
CHEMBL387
 IC50 6.22 6.22 600.0 2
HCT-116
CHEMBL394
 IC50 6.1 6.1 800.0 2
MDA-MB-231
CHEMBL400
 IC50 6.05 6.05 900.0 2
LNCaP
CHEMBL612518
 IC50 6.05 6.05 900.0 2
HT-29
CHEMBL384
 IC50 5.96 5.96 1100.0 2
Unchecked
CHEMBL612545
 IC50 5.82 5.82 1500.0 2
A549
CHEMBL392
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 200.0 nM 6.7 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 27759387
PC-3 IC50 = 200.0 nM 6.7 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30869890
MCF7 IC50 = 600.0 nM 6.22 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 27759387
MCF7 IC50 = 600.0 nM 6.22 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30869890
HCT-116 IC50 = 800.0 nM 6.1 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 27759387
HCT-116 IC50 = 800.0 nM 6.1 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30869890
LNCaP IC50 = 900.0 nM 6.05 Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... 27759387
MDA-MB-231 IC50 = 900.0 nM 6.05 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 27759387
LNCaP IC50 = 900.0 nM 6.05 Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay 30869890
MDA-MB-231 IC50 = 900.0 nM 6.05 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 30869890
HT-29 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability a... 27759387
HT-29 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 30869890
Unchecked IC50 = 1500.0 nM 5.82 Cytotoxicity against human KB/S cells assessed as reduction in cell viability af... 27759387
Unchecked IC50 = 1500.0 nM 5.82 Cytotoxicity against human KB/S cells after 72 hrs by MTT assay 30869890
A549 IC50 = 10000.0 nM 5.0 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 27759387
A549 IC50 = 10000.0 nM 5.0 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30869890

Literature References

PubMed DOI Target Context # Activities
30869890 10.1021/acs.jnatprod.8b00919 Unchecked 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
30869890 10.1021/acs.jnatprod.8b00919 KB/VJ300 1
27759387 10.1021/acs.jnatprod.6b00674 LNCaP 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 MCF7 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

Data from ChEMBL 36 via Core Engine