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Compound Detail

CHEMBL12998

L-755507
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CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12998
Name L-755507
Phase Preclinical
Structure Type MOL
InChI Key NYYJKMXNVNFOFQ-MHZLTWQESA-N
6
Targets
15
Activities
3
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

584.7
MW (Da)
4.47
ALogP
7
HBA
6
HBD
149.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H40N4O6S
MW 584.74
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.99

Activity Summary

EC50 7 meas. best 9.37
IC50 6 meas. best 6.72
Ki 2 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-3 adrenergic receptor
CHEMBL246
 EC50 9.37 9.296 0.4 5
Beta-2 adrenergic receptor
CHEMBL210
 EC50 7.7 7.7 20.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.8 6.8 160.0 1
Beta-2 adrenergic receptor
CHEMBL210
 IC50 6.72 6.12 190.0 2
Beta-1 adrenergic receptor
CHEMBL213
 IC50 6.7 6.7 200.0 1
Beta-1 adrenergic receptor
CHEMBL213
 EC50 6.48 6.48 330.0 1
Beta-1 adrenergic receptor
CHEMBL213
 Ki 6.24 6.24 570.0 1
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1
Psychosine receptor
CHEMBL3714081
 IC50 5.29 5.29 5070.9 1
Cruzipain
CHEMBL3563
 IC50 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 1.0 % Canis lupus familiaris
F 1.0 % -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-3 adrenergic receptor EC50 = 0.43 nM 9.37 Evaluated for its agonist activity against human Beta-3 adrenergic receptor 9873496
Beta-3 adrenergic receptor EC50 = 0.43 nM 9.37 Agonism against Beta-3 adrenergic receptor 9873681
Beta-3 adrenergic receptor EC50 = 0.43 nM 9.37 Agonist activity towards human Beta-3 adrenergic receptor 9871717
Beta-3 adrenergic receptor EC50 = 0.43 nM 9.37 Binding affinity towards human Beta-3 adrenergic receptor 9925722
Beta-3 adrenergic receptor EC50 = 1.0 nM 9.0 In vitro increase in cAMP levels in Chinese hamster ovary cells expressing the h... 11311069
Beta-2 adrenergic receptor EC50 = 20.0 nM 7.7 Increased cAMP levels of Chinese hamster ovary (CHO) cells expressing human beta... 11311069
Beta-2 adrenergic receptor Ki = 160.0 nM 6.8 Inhibition of I-iodocyanopindolol binding to human beta 2 adrenergic receptors 11311069
Beta-2 adrenergic receptor IC50 = 190.0 nM 6.72 In vitro affinity at Beta-2 adrenergic receptor in the presence of [125I]iodocya... 9871717
Beta-1 adrenergic receptor IC50 = 200.0 nM 6.7 In vitro affinity at Beta-1 adrenergic receptor in the presence of [125I]iodocya... 9871717
Beta-1 adrenergic receptor EC50 = 330.0 nM 6.48 In vitro activity to increase cAMP levels in Chinese hamster ovary (CHO) cells e... 11311069
Beta-1 adrenergic receptor Ki = 570.0 nM 6.24 Inhibition of I-iodocyanopindolol binding to human beta 1 adrenergic receptors 11311069
Beta-2 adrenergic receptor IC50 = 3000.0 nM 5.52 Beta-2 adrenergic receptor binding affinity in CHO cells expressing cloned human... 9873681
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of Beta-lactamase AmpC by quantitative high throughput screening 19908840
Psychosine receptor IC50 = 5070.89 nM 5.29 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR65 -
Cruzipain IC50 = 12000.0 nM 4.92 Inhibition of Trypanosoma cruzi cruzain by Flexstation microplate spectrofluorim... 19908840

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058564 U2OS 8
- 10.6019/CHEMBL5058564 Fibroblast 5
- 10.6019/CHEMBL5058564 HEK-293T 3
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19908840 10.1021/jm901070c Cruzipain 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
9871717 10.1016/s0960-894x(98)00170-x Beta-3 adrenergic receptor 2
9873681 10.1016/s0960-894x(98)00571-x Beta-3 adrenergic receptor 2
11311069 10.1021/jm000544b Beta-1 adrenergic receptor 2
11311069 10.1021/jm000544b Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2

Data from ChEMBL 36 via Core Engine