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Compound Detail

CHEMBL1256709

KETANSERIN TARTRATE
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O=C(O)C(O)C(O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256709
Name KETANSERIN TARTRATE
Phase Preclinical
Structure Type MOL
InChI Key KMTLTEVOQLMYRS-UHFFFAOYSA-N
Parent Compound CHEMBL51
Active Moiety CHEMBL51
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
2.42
ALogP
5
HBA
1
HBD
75.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28FN3O9
MW 545.52
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.37

Activity Summary

IC50 8 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium berghei
CHEMBL612653
 IC50 5.87 5.87 1340.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.3714 1995.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium berghei IC50 = 1340.0 nM 5.87 HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells 22586124
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
28364659 10.1016/j.ejmech.2017.03.063 Trypanosoma cruzi 4
23792350 10.1016/j.ejmech.2013.05.027 5-hydroxytryptamine receptor 2A 2
17417631 10.1038/nchembio873 Unchecked 1
22586124 10.1073/pnas.1118370109 HepG2 1
22586124 10.1073/pnas.1118370109 Plasmodium berghei 1
22586124 10.1073/pnas.1118370109 Plasmodium falciparum 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1

Data from ChEMBL 36 via Core Engine