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Compound Detail

CHEMBL73188

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CC(=O)N[C@@H](C(=O)O)C(C)(C)SN=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73188
Phase Preclinical
Structure Type MOL
InChI Key ZIIQCSMRQKCOCT-YFKPBYRVSA-N
1
Targets
3
Activities
3
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

220.2
MW (Da)
0.77
ALogP
5
HBA
2
HBD
95.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C7H12N2O4S
MW 220.25
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 0.17

Activity Summary

EC50 1 meas. best 6.31
IC50 1 meas.
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 6.31 6.31 492.1 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 10.3 hr -
T1/2 15.9 hr -
T1/2 5.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 492.1 nM 6.31 Effective concentration required for relaxation of rat aortic rings 10762043

Literature References

PubMed DOI Target Context # Activities
16998480 10.1038/nchembio821 Short transient receptor potential channel 5 10
10465556 10.1016/s0960-894x(99)00363-7 DU-145 8
16998480 10.1038/nchembio821 Unchecked 4
33065471 10.1016/j.bmc.2020.115809 Unchecked 3
- 10.1016/0960-894X(96)00484-2 No relevant target 3
30647877 10.1039/C8MD00414E Steinernema feltiae 2
30647877 10.1039/C8MD00414E No relevant target 2
10999479 10.1016/s0960-894x(00)00420-0 rhinovirus B14 2
20108933 10.1021/jm901314r Unchecked 2
20108933 10.1021/jm901314r SK-BR-3 2
17441704 10.1021/jm061371e HT-29 1
16998480 10.1038/nchembio821 Transient receptor potential cation channel subfamily V member 4 1
37159959 10.1016/j.ejmech.2023.115416 Nonstructural protein 5 1
16998480 10.1038/nchembio821 Transient receptor potential cation channel subfamily V member 1 1
15341967 10.1016/j.bmcl.2004.07.014 Sus scrofa 1
15341967 10.1016/j.bmcl.2004.07.014 Prostaglandin F2-alpha receptor 1
10762043 10.1016/s0960-894x(00)00060-3 Rattus norvegicus 1
- 10.1016/0960-894X(96)00484-2 ADMET 1
12431068 10.1021/jm011062i Unchecked 1
10890161 10.1016/s0960-894x(00)00233-x Adenosine transporter 1 1

Data from ChEMBL 36 via Core Engine