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Compound Detail

CHEMBL1255966

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Br.CCCN(CCC)C1CCc2ccc(O)cc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1255966
Phase Preclinical
Structure Type MOL
InChI Key ODNDMTWHRYECKX-UHFFFAOYSA-N
Parent Compound CHEMBL285755
Active Moiety CHEMBL285755

Known Names

NCG-C00093990-01
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
10
Publications
1
Known Names

Molecular Properties

247.4
MW (Da)
3.37
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.86
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 C16H26BrNO
MW 328.29
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.15

Activity Summary

IC50 6 meas. best 5.0
Ki 2 meas. best 8.16
EC50 1 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 EC50 9.02 9.02 0.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.16 8.16 6.9 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.84 5.84 1430.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.9833 10000.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor EC50 = 0.95 nM 9.02 Agonist activity at dopamine D3 receptor in human U2OS-D3 cells assessed as EA-t... 23018094
D(3) dopamine receptor Ki = 6.9 nM 8.16 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed... 23018094
D(2) dopamine receptor Ki = 1430.0 nM 5.84 Displacement of [3H]-N-methylspiperone from human dopamine D2long receptor expre... 23018094
Plasmodium falciparum IC50 = 10000.0 nM 5.0 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 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 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
23018094 10.1016/j.bmc.2012.08.058 D(3) dopamine receptor 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
17417631 10.1038/nchembio873 Unchecked 1
23018094 10.1016/j.bmc.2012.08.058 Unchecked 1
23018094 10.1016/j.bmc.2012.08.058 D(2) dopamine receptor 1
23018094 10.1016/j.bmc.2012.08.058 D(1A) dopamine receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine