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Compound Detail

CHEMBL1256755

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Ic1ccccc1CN[C@@H]1C2CCN(CC2)[C@@H]1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256755
Phase Preclinical
Structure Type MOL
InChI Key VHLWXEPQCNQPNC-CNZCJKERSA-N
Parent Compound CHEMBL24999
Active Moiety CHEMBL24999
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

508.4
MW (Da)
5.68
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.43
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31IN2O4
MW 598.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.10

Activity Summary

IC50 8 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.8 5.2714 1584.9 7
Potassium channel subfamily K member 9
CHEMBL2321614
 IC50 4.34 4.34 45500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1584.89 nM 5.8 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 3D7 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 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 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 HB3 after 72 hrs by SYBR g... 19734910
Potassium channel subfamily K member 9 IC50 = 45500.0 nM 4.34 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
31260312 10.1021/acs.jmedchem.9b00248 Potassium channel subfamily K member 9 1

Data from ChEMBL 36 via Core Engine