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Compound Detail

CHEMBL1200902

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CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200902
Phase Preclinical
Structure Type MOL
InChI Key ALDJVABCVUVJGI-SRJUEMFDSA-N
Parent Compound CHEMBL1201
Active Moiety CHEMBL1201
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
3.47
ALogP
5
HBA
0
HBD
43.9
PSA (Ų)
0.60
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 C23H30ClN3O2S2
MW 480.10
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.31

Activity Summary

IC50 6 meas. best 5.2
EC50 2 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.2 5.0167 6309.6 6
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 5.15 5.025 7100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Nuclear receptor subfamily 1 group I member 2 EC50 = 7100.0 nM 5.15 Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... 20966043
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 3D7 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
Nuclear receptor subfamily 1 group I member 2 EC50 = 12600.0 nM 4.9 Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... 20966043
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 3
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine