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Compound Detail

CHEMBL504256

FANGCHINOLINE
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COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL504256
Name FANGCHINOLINE
Phase Preclinical
Structure Type MOL
InChI Key IIQSJHUEZBTSAT-VMPREFPWSA-N

Known Names

NSC-77036
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

608.7
MW (Da)
6.86
ALogP
8
HBA
1
HBD
72.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H40N2O6
MW 608.74
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness 1.76

Activity Summary

IC50 11 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.75 6.63 179.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 6.71 6.71 193.0 1
MCF7
CHEMBL387
 IC50 5.3 5.02 5000.0 3
K562
CHEMBL385
 IC50 5.23 5.23 5940.0 1
HepG2
CHEMBL395
 IC50 5.04 5.04 9080.0 1
HEL
CHEMBL613888
 IC50 4.64 4.64 22710.0 1
MDA-MB-231
CHEMBL400
 IC50 4.23 4.23 58610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 179.0 nM 6.75 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D6 i... 9917283
SARS-CoV-2 IC50 = 193.0 nM 6.71 Antiviral activity against SARS-CoV-2 infected in HEK293T cells expressing ACE2/... 37043739
Plasmodium falciparum IC50 = 306.0 nM 6.51 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... 9917283
MCF7 IC50 = 5000.0 nM 5.3 Cytotoxicity against human MCF7 cells after 48 hrs by MTS assay 23621840
K562 IC50 = 5940.0 nM 5.23 Cytotoxicity against human K562 cells assessed as reduction in cell viability in... 31784186
HepG2 IC50 = 9080.0 nM 5.04 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28057423
MCF7 IC50 = 10100.0 nM 5.0 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28057423
MCF7 IC50 = 17410.0 nM 4.76 Cytotoxicity against human MCF-7 cells assessed as reduction in cell viability i... 31784186
HEL IC50 = 22710.0 nM 4.64 Cytotoxicity against human HEL cells assessed as reduction in cell viability inc... 31784186
MDA-MB-231 IC50 = 58610.0 nM 4.23 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 31784186

Literature References

PubMed DOI Target Context # Activities
37043739 10.1021/acs.jnatprod.3c00159 Unchecked 5
22766217 10.1016/j.bmc.2012.06.017 U-937 4
37043739 10.1021/acs.jnatprod.3c00159 SARS-CoV-2 2
9917283 10.1021/np980144f Plasmodium falciparum 2
9917283 10.1021/np980144f Unchecked 2
32503690 10.1016/j.bmc.2020.115553 ATP-dependent translocase ABCB1 2
31324564 10.1016/j.bmc.2019.07.023 Staphylococcus aureus 2
23621840 10.1021/np400084t MCF7 1
31784186 10.1016/j.ejmech.2019.111898 HEL 1
28057423 10.1016/j.bmcl.2016.12.029 MCF7 1
28057423 10.1016/j.bmcl.2016.12.029 HepG2 1
23621840 10.1021/np400084t A549 1
23621840 10.1021/np400084t NON-PROTEIN TARGET 1
23621840 10.1021/np400084t HL-60 1
1955879 10.1021/np50075a001 Unchecked 1
23621840 10.1021/np400084t SMMC-7721 1
23621840 10.1021/np400084t SW480 1
- 10.1007/s00044-011-9767-1 Entamoeba histolytica 1
9625436 10.1097/00001813-199803000-00008 ATP-dependent translocase ABCB1 1
9917283 10.1021/np980144f KB 1

Data from ChEMBL 36 via Core Engine