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Compound Detail

CHEMBL3085569

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CN1[C@@H]2CC[C@H]1C[C@@H](OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3085569
Phase Preclinical
Structure Type MOL
InChI Key FXKCQWIUITUJFU-UHEBOZJGSA-N
Parent Compound CHEMBL2146132
Active Moiety CHEMBL2146132
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

341.9
MW (Da)
5.07
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.77
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25Cl2NO
MW 378.34
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.10

Activity Summary

IC50 8 meas. best 6.94
Ki 1 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent dopamine transporter
CHEMBL338
 Ki 7.52 7.52 30.0 1
Rattus norvegicus
CHEMBL376
 IC50 6.94 6.94 115.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.1 5.5429 794.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent dopamine transporter Ki = 30.0 nM 7.52 Compound was evaluated for its ability to displace [3H]WIN-35428 binding in rat ... 8057273
Rattus norvegicus IC50 = 115.0 nM 6.94 Compound was evaluated for its ability to block the [3H]-Dopamine uptake in rat ... 8057273
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 6309.57 nM 5.2 Antiplasmodial activity against Plasmodium falciparum D10 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
8057273 10.1021/jm00041a002 Sodium-dependent dopamine transporter 1
8057273 10.1021/jm00041a002 Rattus norvegicus 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine