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Compound Detail

CHEMBL520992

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Br.Cc1cccc(C2CN(C)CCc3c2cc(O)c(O)c3Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL520992
Phase Preclinical
Structure Type MOL
InChI Key FHYWNBUFNGHNCP-UHFFFAOYSA-N
Parent Compound CHEMBL574558
Active Moiety CHEMBL574558
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

317.8
MW (Da)
3.68
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.79
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 C18H21BrClNO2
MW 398.73
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.25

Activity Summary

IC50 7 meas. best 5.1
EC50 1 meas. best 6.5
Ki 1 meas. best 8.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.93 8.93 1.2 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 6.5 6.5 320.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.0143 7943.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 1.18 nM 8.93 Displacement of [3H]SCH23390 from human dopamine D1 receptor expressed in HEK293... 18835172
Alpha-2A adrenergic receptor EC50 = 319.98 nM 6.5 GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A -
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 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 = 12589.25 nM 4.9 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 HB3 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5058564 HEK-293T 8
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
- 10.6019/CHEMBL5058564 U2OS 6
7069713 10.1021/jm00346a005 Rattus norvegicus 4
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
7069713 10.1021/jm00346a005 Canis familiaris 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5058564 Fibroblast 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2

Data from ChEMBL 36 via Core Engine