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Compound Detail

CHEMBL544115

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Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544115
Phase Preclinical
Structure Type MOL
InChI Key WLXGFAVTAAQOFH-UHFFFAOYSA-N
Parent Compound CHEMBL35354
Active Moiety CHEMBL35354

Known Names

NCG-C00093820-01
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
1
Known Names

Molecular Properties

329.8
MW (Da)
3.93
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21BrClNO2
MW 410.74
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.24

Activity Summary

IC50 7 meas. best 5.4
Ki 3 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.26 8.26 5.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.26 6.575 55.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.4 5.1714 3981.1 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 5.5 nM 8.26 The compound was evaluated for the dissociation constant for inhibiting the bind... 1684995
D(2) dopamine receptor Ki = 55.0 nM 7.26 The compound was evaluated for the binding affinity towards Dopamine receptor D2... 1684995
D(2) dopamine receptor Ki = 1300.0 nM 5.89 The compound was evaluated for the binding affinity towards Dopamine receptor D2... 1684995
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 7G8 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 HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 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 Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
7069713 10.1021/jm00346a005 Rattus norvegicus 3
7069713 10.1021/jm00346a005 Canis familiaris 2
1684995 10.1021/jm00116a004 D(2) dopamine receptor 2
1684995 10.1021/jm00116a004 D(1A) dopamine receptor 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine