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Quick search ChEMBL 36
Compound Detail

CHEMBL1449651

PYRROLIDINE DITHIOCARBAMIC ACID, AMMONIUM SALT
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N.S=C(S)N1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1449651
Name PYRROLIDINE DITHIOCARBAMIC ACID, AMMONIUM SALT
Phase Preclinical
Structure Type MOL
InChI Key MDDIUTVUBYEEEM-UHFFFAOYSA-N
Parent Compound CHEMBL399491
Active Moiety CHEMBL399491
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

147.3
MW (Da)
1.30
ALogP
1
HBA
1
HBD
3.2
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H12N2S2
MW 164.30
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness -1.01

Activity Summary

IC50 8 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.68 6.68 210.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.6 5.3833 2511.9 6
Unchecked
CHEMBL612545
 IC50 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1ab IC50 = 210.0 nM 6.68 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 2511.89 nM 5.6 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of LPS-induced NF-kappaB (unknown origin) activation transfected in m... 24128115
Plasmodium falciparum IC50 = 3981.07 nM 5.4 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 7943.28 nM 5.1 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 D10 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
21232949 10.1016/j.bmcl.2010.12.084 Mycobacterium tuberculosis 50
19734910 10.1038/nchembio.215 Plasmodium falciparum 6
21232949 10.1016/j.bmcl.2010.12.084 Staphylococcus aureus 5
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
15165136 10.1021/np030524n RAW264.7 2
21232949 10.1016/j.bmcl.2010.12.084 NON-PROTEIN TARGET 2
15165136 10.1021/np030524n Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 2
21232949 10.1016/j.bmcl.2010.12.084 Escherichia coli 2
21232949 10.1016/j.bmcl.2010.12.084 Enterococcus faecalis 2
21232949 10.1016/j.bmcl.2010.12.084 Mycobacterium avium 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
24128115 10.1021/np4005757 Unchecked 1
22487178 10.1016/j.bmcl.2012.03.044 Unchecked 1
21232949 10.1016/j.bmcl.2010.12.084 Klebsiella pneumoniae 1
21232949 10.1016/j.bmcl.2010.12.084 Pseudomonas aeruginosa 1
21232949 10.1016/j.bmcl.2010.12.084 Mycolicibacterium smegmatis 1
17417631 10.1038/nchembio873 Unchecked 1
15165136 10.1021/np030524n Unchecked 1
15165136 10.1021/np030524n CHO 1

Data from ChEMBL 36 via Core Engine