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Compound Detail

CHEMBL506768

CONOPHYLLINE
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CC[C@@]12CC(C(=O)OC)=C3Nc4cc5c(cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]24)[C@@H]1[C@H](O5)[C@@H](O)[C@@]2(CC)CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN1[C@@H]24
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506768
Name CONOPHYLLINE
Phase Preclinical
Structure Type MOL
InChI Key QZRIMAMDGWAHPQ-ATPAGDLWSA-N
12
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

794.9
MW (Da)
4.00
ALogP
14
HBA
4
HBD
163.8
PSA (Ų)
0.19
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 C44H50N4O10
MW 794.90
Aromatic Rings 2
Heavy Atoms 58
NP-Likeness 1.92

Activity Summary

IC50 18 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
HL-60
CHEMBL383
 IC50 6.77 6.77 170.0 2
MCF7
CHEMBL387
 IC50 6.77 6.1467 170.0 3
A549
CHEMBL392
 IC50 6.77 6.3167 170.0 3
SW480
CHEMBL612544
 IC50 6.77 6.3 170.0 2
SMMC-7721
CHEMBL613831
 IC50 6.77 6.77 170.0 1
PC-3
CHEMBL390
 IC50 6.52 6.52 300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.46 6.46 350.0 1
HCT-116
CHEMBL394
 IC50 6.1 6.1 800.0 1
MDA-MB-231
CHEMBL400
 IC50 5.8 5.8 1600.0 1
HT-29
CHEMBL384
 IC50 5.52 5.52 3000.0 1
KB/VJ300
CHEMBL4513128
 IC50 5.31 5.31 4900.0 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
HL-60 IC50 = 170.0 nM 6.77 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23944995
A549 IC50 = 170.0 nM 6.77 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36170798
HL-60 IC50 = 170.0 nM 6.77 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 36170798
SMMC-7721 IC50 = 170.0 nM 6.77 Antiproliferative activity against human SMMC-7721 cells assessed as inhibition ... 36170798
MCF7 IC50 = 170.0 nM 6.77 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36170798
SW480 IC50 = 170.0 nM 6.77 Antiproliferative activity against human SW480 cells assessed as inhibition of c... 36170798
A549 IC50 = 210.0 nM 6.68 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23944995
PC-3 IC50 = 300.0 nM 6.52 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30869890
NON-PROTEIN TARGET IC50 = 350.0 nM 6.46 Cytotoxicity against human SSMC-7721 cells after 48 hrs by MTT assay 23944995
HCT-116 IC50 = 800.0 nM 6.1 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30869890
MCF7 IC50 = 1020.0 nM 5.99 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 23944995
SW480 IC50 = 1490.0 nM 5.83 Cytotoxicity against human SW480 cells after 48 hrs by MTT assay 23944995
MDA-MB-231 IC50 = 1600.0 nM 5.8 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 30869890
MCF7 IC50 = 2100.0 nM 5.68 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 30869890
HT-29 IC50 = 3000.0 nM 5.52 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 30869890
A549 IC50 = 3200.0 nM 5.5 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30869890
KB/VJ300 IC50 = 4900.0 nM 5.31 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
8759160 10.1021/np960346g NRK 2
30869890 10.1021/acs.jnatprod.8b00919 MCF7 1
36170798 10.1016/j.ejmech.2022.114748 SW480 1
36170798 10.1016/j.ejmech.2022.114748 MCF7 1
36170798 10.1016/j.ejmech.2022.114748 SMMC-7721 1
36170798 10.1016/j.ejmech.2022.114748 HL-60 1
36170798 10.1016/j.ejmech.2022.114748 A549 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 LNCaP 1
30869890 10.1021/acs.jnatprod.8b00919 PC-3 1
30869890 10.1021/acs.jnatprod.8b00919 Unchecked 1
23944995 10.1021/np400130y HL-60 1
23944995 10.1021/np400130y NON-PROTEIN TARGET 1
23944995 10.1021/np400130y A549 1
23944995 10.1021/np400130y MCF7 1
23944995 10.1021/np400130y SW480 1

Data from ChEMBL 36 via Core Engine