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Compound Detail

CHEMBL8443

NITIDINE CHLORIDE
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COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8443
Name NITIDINE CHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key QLDAACVSUMUMOR-UHFFFAOYSA-M
Parent Compound CHEMBL176008
Active Moiety CHEMBL176008
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
3.72
ALogP
4
HBA
0
HBD
40.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClNO4
MW 383.83
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness 0.87

Activity Summary

IC50 7 meas. best 6.4
EC50 1 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.4 6.4 400.0 2
Unchecked
CHEMBL612545
 IC50 6.4 6.4 400.0 1
HT-29
CHEMBL384
 IC50 5.56 5.56 2750.0 1
HL-60
CHEMBL383
 IC50 5.47 5.47 3410.0 1
HepG2
CHEMBL395
 IC50 5.45 5.45 3520.0 1
HCT-116
CHEMBL394
 IC50 5.36 5.36 4420.0 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 400.0 nM 6.4 In vitro inhibition against chloroquine-sensitive Plasmodium falciparum K39; Ran... 15808457
Plasmodium falciparum IC50 = 400.0 nM 6.4 In vitro inhibition against chloroquine-resistant Plasmodium falciparum V1/S; Ra... 15808457
Unchecked IC50 = 400.0 nM 6.4 Inhibition of anti-human CD3/CD28/mAbs-stimulated human T-cell proliferation aft... 33001647
HT-29 IC50 = 2750.0 nM 5.56 Cytotoxicity against human HT-29 cells after 72 hrs by MTS assay 21435753
HL-60 IC50 = 3410.0 nM 5.47 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 26026362
HepG2 IC50 = 3520.0 nM 5.45 Cytotoxicity against human HepG2 cells 26026362
HCT-116 IC50 = 4420.0 nM 5.36 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 26026362
Human immunodeficiency virus 1 EC50 = 14000.0 nM 4.85 Antiviral activity against HIV1 RF in human CEM-SS cells assessed as inhibition ... 11430019

Literature References

PubMed DOI Target Context # Activities
2413172 10.1021/np50040a016 Unchecked 10
88001 - Unchecked 9
33001647 10.1021/acs.jnatprod.0c00564 Unchecked 4
38330258 10.1021/acs.jmedchem.3c01943 No relevant target 3
10395504 10.1021/np990005d P388 3
10395504 10.1021/np990005d Mus musculus 3
15270571 10.1021/np040027m Saccharomyces cerevisiae 2
15270571 10.1021/np040027m Cryptococcus neoformans 2
15270571 10.1021/np040027m Candida albicans 2
15270571 10.1021/np040027m Mycobacterium avium 2
15270571 10.1021/np040027m Mycolicibacterium smegmatis 2
15270571 10.1021/np040027m Staphylococcus aureus 2
15270571 10.1021/np040027m Micrococcus luteus 2
15270571 10.1021/np040027m Aspergillus niger 2
21435753 10.1016/j.ejmech.2011.02.065 DNA topoisomerase 2-alpha 2
1710653 10.1021/np50073a012 Human immunodeficiency virus type 1 reverse transcriptase 2
15808457 10.1016/j.bmcl.2005.02.074 Plasmodium falciparum 2
21435753 10.1016/j.ejmech.2011.02.065 DNA topoisomerase 1 2
21435753 10.1016/j.ejmech.2011.02.065 Calf thymus DNA 2
10691712 10.1021/np990442s Unchecked 1

Data from ChEMBL 36 via Core Engine