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Compound Detail

CHEMBL3350613

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CC(C)(C)OC(=O)C1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3350613
Phase Preclinical
Structure Type MOL
InChI Key UYYUHWSVKOGLPA-QZDLMFANSA-N
8
Targets
17
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

582.7
MW (Da)
2.05
ALogP
8
HBA
4
HBD
160.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H42N4O7
MW 582.70
Aromatic Rings 2
Heavy Atoms 42

Activity Summary

Ki 9 meas. best 8.66
IC50 6 meas. best 6.85
EC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL302
 Ki 8.66 8.66 2.2 1
Adenosine receptor A3
CHEMBL256
 Ki 8.62 8.62 2.4 2
Adenosine receptor A2a
CHEMBL251
 Ki 8.19 8.19 6.4 3
Adenosine receptor A1
CHEMBL226
 Ki 7.22 7.22 60.0 2
Adenosine receptor A1
CHEMBL318
 Ki 6.89 6.89 130.0 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 6.85 6.85 140.0 1
Adenosine receptor A2b
CHEMBL255
 EC50 5.21 5.21 6100.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.1 5.02 7943.3 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 2.2 nM 8.66 Binding affinity towards adenosine A2A receptor in rat brain striatum 11170643
Adenosine receptor A3 Ki = 2.4 nM 8.62 Binding affinity to human recombinant adenosine A3 receptor 24164628
Adenosine receptor A3 Ki = 2.4 nM 8.62 Binding affinity against Human recombinant Adenosine A3 receptor stably transfec... 12109910
Adenosine receptor A2a Ki = 6.4 nM 8.19 Binding affinity to human recombinant adenosine receptor A2a 24164628
Adenosine receptor A2a Ki = 6.4 nM 8.19 Binding affinity to A2A adenosine receptor 22104008
Adenosine receptor A2a Ki = 6.4 nM 8.19 Binding affinity against Human recombinant Adenosine A2A receptor stably transfe... 12109910
Adenosine receptor A1 Ki = 60.0 nM 7.22 Binding affinity to human recombinant adenosine A1 receptor 24164628
Adenosine receptor A1 Ki = 60.0 nM 7.22 Binding affinity against Human recombinant Adenosine A1 receptor stably transfec... 12109910
Adenosine receptor A1 Ki = 130.0 nM 6.89 Binding affinity towards adenosine A1 receptor in rat brain cortex 11170643
Human immunodeficiency virus type 1 protease IC50 = 140.0 nM 6.85 The compound was tested for its affinity against HIV-1 protease 1875332
Adenosine receptor A2b EC50 = 6100.0 nM 5.21 Agonist activity at human recombinant adenosine receptor A2b by cAMP assay 24164628
Adenosine receptor A2b EC50 = 6100.0 nM 5.21 Receptor-stimulated activity in CHO cells stably transfected with Human recombin... 12109910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 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 W2 after 72 hrs by SYBR gr... 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 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 10000.0 nM 5.0 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 5
18321038 10.1021/jm701442d Adenosine receptor A2b 2
24164628 10.1021/jm4011669 Unchecked 1
11170643 10.1021/jm0003642 Adenosine receptor A1 1
24164628 10.1021/jm4011669 Adenosine receptor A3 1
24164628 10.1021/jm4011669 Adenosine receptor A1 1
24164628 10.1021/jm4011669 Adenosine receptor A2b 1
24164628 10.1021/jm4011669 Adenosine receptor A2a 1
22104008 10.1021/jm201461q Adenosine receptor A2a 1
17417631 10.1038/nchembio873 Unchecked 1
1875332 10.1021/jm00112a001 Human immunodeficiency virus type 1 protease 1
12109910 10.1021/jm0109762 Adenosine receptors; A2a & A3 1
12109910 10.1021/jm0109762 Adenosine receptors; A1 & A3 1
12109910 10.1021/jm0109762 Adenosine receptor A2b 1
12109910 10.1021/jm0109762 Adenosine receptor A3 1
12109910 10.1021/jm0109762 Adenosine receptor A2a 1
12109910 10.1021/jm0109762 Adenosine receptor A1 1
11170643 10.1021/jm0003642 Adenosine receptor A2a 1

Data from ChEMBL 36 via Core Engine