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Compound Detail

CHEMBL4532641

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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)=C5N=C6C(=CC(=O)C(OC)=C6OC)[C@@]56CCN1[C@H]64)[C@@H]32
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532641
Phase Preclinical
Structure Type MOL
InChI Key MJORVUPTMWCSJT-BFENJZFZSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

776.9
MW (Da)
4.15
ALogP
13
HBA
2
HBD
148.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C44H48N4O9
MW 776.89
Aromatic Rings 1
Heavy Atoms 57
NP-Likeness 2.09

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.52 7.52 30.0 1
HCT-116
CHEMBL394
 IC50 7.0 7.0 100.0 1
PC-3
CHEMBL390
 IC50 6.52 6.52 300.0 1
HT-29
CHEMBL384
 IC50 6.4 6.4 400.0 1
MDA-MB-231
CHEMBL400
 IC50 6.3 6.3 500.0 1
MCF7
CHEMBL387
 IC50 6.1 6.1 800.0 1
LNCaP
CHEMBL612518
 IC50 5.55 5.55 2800.0 1
KB/VJ300
CHEMBL4513128
 IC50 5.37 5.355 4300.0 2
MRC5
CHEMBL614181
 IC50 5.25 5.25 5600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Cytotoxicity against human KB/S cells after 72 hrs by MTT assay 30869890
HCT-116 IC50 = 100.0 nM 7.0 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30869890
PC-3 IC50 = 300.0 nM 6.52 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30869890
HT-29 IC50 = 400.0 nM 6.4 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 30869890
MDA-MB-231 IC50 = 500.0 nM 6.3 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 30869890
MCF7 IC50 = 800.0 nM 6.1 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30869890
LNCaP IC50 = 2800.0 nM 5.55 Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay 30869890
KB/VJ300 IC50 = 4300.0 nM 5.37 Cytotoxicity against human KB/VJ300 cells after 72 hrs in presence of vincristin... 30869890
KB/VJ300 IC50 = 4600.0 nM 5.34 Cytotoxicity against human KB/VJ300 cells after 72 hrs by MTT assay 30869890
MRC5 IC50 = 5600.0 nM 5.25 Cytotoxicity against human MRC5 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 PC-3 1
30869890 10.1021/acs.jnatprod.8b00919 LNCaP 1
30869890 10.1021/acs.jnatprod.8b00919 MCF7 1
30869890 10.1021/acs.jnatprod.8b00919 MDA-MB-231 1
30869890 10.1021/acs.jnatprod.8b00919 A549 1
30869890 10.1021/acs.jnatprod.8b00919 HCT-116 1
30869890 10.1021/acs.jnatprod.8b00919 HT-29 1
30869890 10.1021/acs.jnatprod.8b00919 MRC5 1

Data from ChEMBL 36 via Core Engine