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Compound Detail

CHEMBL4580115

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CC[C@@]12CC(C(=O)OC)=C3N=C4C(=CC(=O)C(O)=C4OC)[C@@]34CCN([C@@H]3c5cc6c(cc5O[C@@H]3[C@H]1O)NC1=C(C(=O)OC)C[C@]3(CC)[C@@H]5O[C@@H]5CN5CC[C@@]16[C@@H]53)[C@H]42
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4580115
Phase Preclinical
Structure Type MOL
InChI Key OOLHCCPNGZDTFV-VHAPPMNBSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

778.9
MW (Da)
3.28
ALogP
14
HBA
3
HBD
172.0
PSA (Ų)
0.23
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C43H46N4O10
MW 778.86
Aromatic Rings 1
Heavy Atoms 57
NP-Likeness 1.98

Activity Summary

IC50 12 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.0 8.0 10.0 1
Unchecked
CHEMBL612545
 IC50 8.0 8.0 10.0 1
PC-3
CHEMBL390
 IC50 6.3 6.3 500.0 1
HCT-116
CHEMBL394
 IC50 6.3 6.3 500.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1
MDA-MB-231
CHEMBL400
 IC50 6.1 6.1 800.0 1
HT-29
CHEMBL384
 IC50 6.0 6.0 1000.0 1
LNCaP
CHEMBL612518
 IC50 6.0 6.0 1000.0 1
KB/VJ300
CHEMBL4513128
 IC50 5.54 5.46 2900.0 2
Epidermoid carcinoma cell line
CHEMBL614698
 IC50 5.54 5.54 2900.0 1
MRC5
CHEMBL614181
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Cytotoxicity against human KB/S cells after 72 hrs by MTT assay 30869890
KB IC50 = 10.0 nM 8.0 Cytotoxicity activity against vincristine-resistant human KB cells assessed as r... 32531682
PC-3 IC50 = 500.0 nM 6.3 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30869890
HCT-116 IC50 = 500.0 nM 6.3 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30869890
MCF7 IC50 = 700.0 nM 6.16 Cytotoxicity against human MCF7 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
LNCaP IC50 = 1000.0 nM 6.0 Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay 30869890
HT-29 IC50 = 1000.0 nM 6.0 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 30869890
KB/VJ300 IC50 = 2900.0 nM 5.54 Cytotoxicity against human KB/VJ300 cells after 72 hrs by MTT assay 30869890
Epidermoid carcinoma cell line IC50 = 2900.0 nM 5.54 Cytotoxicity activity against vincristine-resistant human Epidermoid carcinoma c... 32531682
MRC5 IC50 = 4000.0 nM 5.4 Cytotoxicity against human MRC5 cells after 72 hrs by MTT assay 30869890
KB/VJ300 IC50 = 4200.0 nM 5.38 Cytotoxicity against human KB/VJ300 cells after 72 hrs in presence of vincristin... 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
32531682 10.1016/j.ejmech.2020.112359 Epidermoid carcinoma cell line 1
32531682 10.1016/j.ejmech.2020.112359 KB 1

Data from ChEMBL 36 via Core Engine