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Compound Detail

CHEMBL2409161

CONOFOLINE
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CC[C@@]12CC[C@@H]3N(C)c4ccc([C@@H]5[C@H]6O[C@H]6[C@@]6(CC)CC(C(=O)OC)=C7Nc8c(cc(O)c(OC)c8OC)[C@@]78CCN5[C@@H]68)cc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@@H]24
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409161
Name CONOFOLINE
Phase Preclinical
Structure Type MOL
InChI Key AXBZVPIBJWOFHO-XMONSFOZSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

736.9
MW (Da)
5.00
ALogP
11
HBA
2
HBD
111.8
PSA (Ų)
0.24
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 C43H52N4O7
MW 736.91
Aromatic Rings 2
Heavy Atoms 54
NP-Likeness 2.04

Activity Summary

IC50 10 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.1 6.1 800.0 1
PC-3
CHEMBL390
 IC50 5.64 5.64 2300.0 1
HCT-116
CHEMBL394
 IC50 5.18 5.18 6600.0 1
A549
CHEMBL392
 IC50 5.09 5.04 8200.0 2
HT-29
CHEMBL384
 IC50 5.07 5.07 8500.0 1
MDA-MB-231
CHEMBL400
 IC50 5.0 5.0 9900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.99 4.99 10350.0 1
SW480
CHEMBL612544
 IC50 4.86 4.86 13670.0 1
MCF7
CHEMBL387
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 800.0 nM 6.1 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 23944995
PC-3 IC50 = 2300.0 nM 5.64 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 30869890
HCT-116 IC50 = 6600.0 nM 5.18 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 30869890
A549 IC50 = 8200.0 nM 5.09 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30869890
HT-29 IC50 = 8500.0 nM 5.07 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 30869890
MDA-MB-231 IC50 = 9900.0 nM 5.0 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTT assay 30869890
A549 IC50 = 10350.0 nM 4.99 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 23944995
NON-PROTEIN TARGET IC50 = 10350.0 nM 4.99 Cytotoxicity against human SSMC-7721 cells after 48 hrs by MTT assay 23944995
SW480 IC50 = 13670.0 nM 4.86 Cytotoxicity against human SW480 cells after 48 hrs by MTT assay 23944995
MCF7 IC50 = 14000.0 nM 4.85 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 23944995

Literature References

PubMed DOI Target Context # Activities
23944995 10.1021/np400130y SW480 1
23944995 10.1021/np400130y MCF7 1
23944995 10.1021/np400130y A549 1
23944995 10.1021/np400130y NON-PROTEIN TARGET 1
23944995 10.1021/np400130y HL-60 1
30869890 10.1021/acs.jnatprod.8b00919 Unchecked 1
30869890 10.1021/acs.jnatprod.8b00919 KB/VJ300 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

Data from ChEMBL 36 via Core Engine