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Compound Detail

CHEMBL1256645

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CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1256645
Phase Preclinical
Structure Type MOL
InChI Key OYCAEWMSOPMASE-XFULWGLBSA-N
Parent Compound CHEMBL62
Active Moiety CHEMBL62
10
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

287.8
MW (Da)
3.67
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.87
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 C17H19Cl2NO
MW 324.25
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.17

Activity Summary

EC50 7 meas. best 5.42
IC50 7 meas. best 5.4
Ki 2 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 9.77 9.77 0.2 1
Unchecked
CHEMBL612545
 Ki 9.19 9.19 0.6 1
CX3C chemokine receptor 1
CHEMBL4843
 EC50 5.42 5.42 3833.9 1
Plasmodium falciparum
CHEMBL364
 IC50 5.4 5.0286 3981.1 7
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.34 5.34 4570.0 1
G-protein coupled receptor 183
CHEMBL3259470
 EC50 5.31 5.31 4882.4 1
Free fatty acid receptor 4
CHEMBL5339
 EC50 5.31 5.31 4848.0 1
Glucagon-like peptide 1 receptor
CHEMBL1784
 EC50 5.29 5.29 5181.1 1
Glucose-dependent insulinotropic receptor
CHEMBL5652
 EC50 5.22 5.22 5991.2 1
Apelin receptor
CHEMBL1628481
 EC50 5.18 5.18 6540.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 0.17 nM 9.77 Inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 from canine striat... 1531075
Unchecked Ki = 0.64 nM 9.19 Displacement of [3H]SCH23390 from dopamine D1-like receptor in pig striatal tiss... 21862338
CX3C chemokine receptor 1 EC50 = 3833.9 nM 5.42 GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1 -
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Beta-2 adrenergic receptor EC50 = 4570.0 nM 5.34 GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2 -
Free fatty acid receptor 4 EC50 = 4847.96 nM 5.31 GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4 -
G-protein coupled receptor 183 EC50 = 4882.39 nM 5.31 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183 -
Glucagon-like peptide 1 receptor EC50 = 5181.06 nM 5.29 GPCR PRESTO-Tango dose-response in antagonist mode with target: GLP1R -
Glucose-dependent insulinotropic receptor EC50 = 5991.24 nM 5.22 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR119 -
Apelin receptor EC50 = 6540.61 nM 5.18 GPCR PRESTO-Tango dose-response in antagonist mode with target: APLNR -
Plasmodium falciparum IC50 = 10000.0 nM 5.0 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 7G8 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 = 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 D10 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 HEK-293T 304
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
- 10.6019/CHEMBL5058564 U2OS 4
- 10.6019/CHEMBL5058564 Fibroblast 3
- 10.6019/CHEMBL5058564 HEK-293T 3
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2

Data from ChEMBL 36 via Core Engine