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Compound Detail

CHEMBL1256660

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CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256660
Phase Preclinical
Structure Type MOL
InChI Key GWKBZIADWSOIQV-BTJKTKAUSA-N
Parent Compound CHEMBL64249
Active Moiety CHEMBL64249
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

344.9
MW (Da)
4.34
ALogP
3
HBA
0
HBD
6.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN2O4S
MW 460.98
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.77

Activity Summary

IC50 14 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.28 5.1333 5230.2 6
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.0143 6309.6 7
Potassium channel subfamily K member 9
CHEMBL2321614
 IC50 4.13 4.13 73800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5230.2 nM 5.28 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Unchecked IC50 = 6314.6 nM 5.2 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 8001.0 nM 5.1 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 7873.4 nM 5.1 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 8395.1 nM 5.08 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 9166.2 nM 5.04 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 15848.93 nM 4.8 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Potassium channel subfamily K member 9 IC50 = 73800.0 nM 4.13 Inhibition of human TASK3 expressed in HEK293 cells by Ti+ flux assay 31260312

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
17417631 10.1038/nchembio873 Unchecked 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 9 1

Data from ChEMBL 36 via Core Engine