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Compound Detail

CHEMBL553503

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Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553503
Phase Preclinical
Structure Type MOL
InChI Key RMIJGBMRNYUZRG-UHFFFAOYSA-N
Parent Compound CHEMBL353335
Active Moiety CHEMBL353335

Known Names

NCG-C00094421-01
6
Targets
14
Activities
3
Assay Types
0
PK Parameters
9
Publications
1
Known Names

Molecular Properties

289.8
MW (Da)
3.03
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17BrClNO2
MW 370.67
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.75

Activity Summary

IC50 8 meas. best 5.42
EC50 3 meas. best 8.0
Ki 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.15 8.15 7.0 1
Rattus norvegicus
CHEMBL376
 EC50 8.0 7.595 10.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.51 5.805 310.0 2
Galanin receptor type 3
CHEMBL2731
 IC50 5.42 5.42 3832.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.3 5.0429 5011.9 7
Trace amine-associated receptor 1
CHEMBL5857
 EC50 5.18 5.18 6535.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 7.0 nM 8.15 The compound was evaluated for the dissociation constant for inhibiting the bind... 1684995
Rattus norvegicus EC50 = 10.0 nM 8.0 Adenylase cyclase activity in rat striatal membranes 7069713
Rattus norvegicus EC50 = 65.0 nM 7.19 In vitro dose stimulating D-1 adenylate cyclase in rat caudate nuclei 2878077
D(2) dopamine receptor Ki = 310.0 nM 6.51 The compound was evaluated for the binding affinity towards dopamine receptor D2... 1684995
Galanin receptor type 3 IC50 = 3832.0 nM 5.42 PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose res... -
Plasmodium falciparum IC50 = 5011.87 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Trace amine-associated receptor 1 EC50 = 6535.0 nM 5.18 PubChem BioAssay. Fluorescence-based cell-based high throughput dose response as... -
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
D(2) dopamine receptor Ki = 8000.0 nM 5.1 The compound was evaluated for the binding affinity towards dopamine receptor D2... 1684995
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 = 12589.25 nM 4.9 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
2878077 10.1021/jm00161a029 Canis familiaris 5
7069713 10.1021/jm00346a005 Canis familiaris 4
7069713 10.1021/jm00346a005 Rattus norvegicus 4
7069713 10.1021/jm00346a005 Unchecked 3
2878077 10.1021/jm00161a029 Rattus norvegicus 3
1684995 10.1021/jm00116a004 D(2) dopamine receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
1684995 10.1021/jm00116a004 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine