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Compound Detail

CHEMBL19476

L-765314
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COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19476
Name L-765314
Phase Preclinical
Structure Type MOL
InChI Key CGWOIDCAGBKOQL-FQEVSTJZSA-N
7
Targets
20
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

522.6
MW (Da)
2.97
ALogP
9
HBA
2
HBD
132.1
PSA (Ų)
0.50
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N6O5
MW 522.61
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.92

Activity Summary

IC50 13 meas. best 8.06
Ki 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.7 8.7 2.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 8.27 8.27 5.4 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 8.06 6.65 8.8 2
Alpha-1B adrenergic receptor
CHEMBL315
 IC50 8.03 8.03 9.3 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.47 7.47 34.0 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 7.3 7.3 50.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 IC50 6.47 6.47 340.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.38 6.38 420.0 2
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.3 6.3 500.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 6.23 6.23 590.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.3429 1995.3 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 2.0 nM 8.7 Compound was tested for its binding affinity utilizing cloned receptor binding a... 9548811
Alpha-1B adrenergic receptor Ki = 5.4 nM 8.27 Compound was evaluated for its ability to displace [125I]HEAT binding from rat A... 9548811
Alpha-1B adrenergic receptor IC50 = 8.8 nM 8.06 Compound was tested for the tissue binding affinity using [125I]- HEAT as radiol... 9548811
Alpha-1B adrenergic receptor IC50 = 9.3 nM 8.03 Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi... 9548811
Alpha-1B adrenergic receptor IC50 = 9.3 nM 8.03 Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi... 9548811
Alpha-1D adrenergic receptor Ki = 34.0 nM 7.47 Compound was tested for its binding affinity utilizing cloned receptor binding a... 9548811
Alpha-1D adrenergic receptor Ki = 50.0 nM 7.3 Compound was evaluated for its ability to displace [125I]HEAT binding from rat A... 9548811
Alpha-1A adrenergic receptor IC50 = 340.0 nM 6.47 Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi... 9548811
Alpha-1A adrenergic receptor Ki = 420.0 nM 6.38 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Alpha-1A adrenergic receptor Ki = 420.0 nM 6.38 Compound was tested for its binding affinity utilizing cloned receptor binding a... 9548811
Alpha-1A adrenergic receptor Ki = 500.0 nM 6.3 Compound was evaluated for its ability to displace [125I]HEAT binding from rat A... 9548811
Alpha-1A adrenergic receptor IC50 = 590.0 nM 6.23 Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi... 9548811
Plasmodium falciparum IC50 = 1995.26 nM 5.7 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 3162.28 nM 5.5 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Alpha-1B adrenergic receptor IC50 = 5800.0 nM 5.24 Compound was tested for the tissue binding affinity using [125I]- HEAT as radiol... 9548811
Plasmodium falciparum IC50 = 7943.28 nM 5.1 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
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 Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 7
9548811 10.1021/jm980053f Alpha-1B adrenergic receptor 6
9548811 10.1021/jm980053f Alpha-1A adrenergic receptor 4
9548811 10.1021/jm980053f Alpha-1D adrenergic receptor 2
15664832 10.1016/j.bmcl.2004.11.032 Alpha-1A adrenergic receptor 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine