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Compound Detail

CHEMBL4552198

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CC[C@@]12CC(C(=O)OC)=C3N=C4C(=CC(=O)C(OC)=C4OC)[C@@]34CCN([C@H](c3ccc5c(c3)[C@@]36CCN7C[C@H]8O[C@H]8[C@@](CC)(CC[C@@H]3N5C)[C@H]76)[C@H]3O[C@H]31)[C@H]42
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552198
Phase Preclinical
Structure Type MOL
InChI Key GBJCTMBBNSVEGR-XMONSFOZSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

734.9
MW (Da)
4.37
ALogP
11
HBA
0
HBD
109.0
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 C43H50N4O7
MW 734.89
Aromatic Rings 1
Heavy Atoms 54
NP-Likeness 1.85

Activity Summary

IC50 9 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.96 5.96 1100.0 1
HCT-116
CHEMBL394
 IC50 5.62 5.62 2400.0 1
KB/VJ300
CHEMBL4513128
 IC50 5.57 5.465 2700.0 2
LNCaP
CHEMBL612518
 IC50 5.48 5.48 3300.0 1
HT-29
CHEMBL384
 IC50 5.47 5.47 3400.0 1
PC-3
CHEMBL390
 IC50 5.37 5.37 4300.0 1
MDA-MB-231
CHEMBL400
 IC50 5.22 5.22 6000.0 1
MCF7
CHEMBL387
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1100.0 nM 5.96 Cytotoxicity against human KB/S cells after 72 hrs by MTT assay 30869890
HCT-116 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30869890
KB/VJ300 IC50 = 2700.0 nM 5.57 Cytotoxicity against human KB/VJ300 cells after 72 hrs by MTT assay 30869890
LNCaP IC50 = 3300.0 nM 5.48 Cytotoxicity against human LNCAP cells after 72 hrs by MTT assay 30869890
HT-29 IC50 = 3400.0 nM 5.47 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 30869890
PC-3 IC50 = 4300.0 nM 5.37 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30869890
KB/VJ300 IC50 = 4400.0 nM 5.36 Cytotoxicity against human KB/VJ300 cells after 72 hrs in presence of vincristin... 30869890
MDA-MB-231 IC50 = 6000.0 nM 5.22 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 30869890
MCF7 IC50 = 8400.0 nM 5.08 Cytotoxicity against human MCF7 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