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Compound Detail

CHEMBL404954

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S=C([S-])OC1CC2CC1C1CCCC21.[K+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL404954
Phase Preclinical
Structure Type MOL
InChI Key IGULCCCBGBDZKQ-UHFFFAOYSA-M
Parent Compound CHEMBL1161894
Active Moiety CHEMBL1161894
7
Targets
14
Activities
3
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

228.4
MW (Da)
3.04
ALogP
2
HBA
1
HBD
9.2
PSA (Ų)
0.55
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15KOS2
MW 266.47
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness 1.21

Activity Summary

IC50 7 meas. best 5.09
Ki 5 meas. best 8.18
EC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.18 8.18 6.6 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.2 7.2 63.4 1
Saccharomyces cerevisiae
CHEMBL361
 EC50 6.38 6.38 412.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.19 6.19 643.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.08 6.08 835.0 1
Unchecked
CHEMBL612545
 Ki 5.19 5.19 6400.0 1
Unchecked
CHEMBL612545
 IC50 5.09 5.09 8080.0 1
Cruzipain
CHEMBL3563
 IC50 4.82 4.82 15000.0 1
Unchecked
CHEMBL612545
 EC50 4.05 4.05 90000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.325 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 6.6 nM 8.18 Inhibition of recombinant human CA2 cytosolic isoform preincubated for 15 mins b... 23647428
Carbonic anhydrase 1 Ki = 63.4 nM 7.2 Inhibition of recombinant human CA1 cytosolic isoform preincubated for 15 mins b... 23647428
Saccharomyces cerevisiae EC50 = 412.0 nM 6.38 Inhibition of 50 nM rapamycin-mediated cytostatic effect in yeast BY4742 after 4... 17486044
Carbonic anhydrase 9 Ki = 643.0 nM 6.19 Inhibition of recombinant human CA9 transmembrane isoform preincubated for 15 mi... 23647428
Carbonic anhydrase 12 Ki = 835.0 nM 6.08 Inhibition of recombinant human CA12 transmembrane isoform preincubated for 15 m... 23647428
Unchecked Ki = 6400.0 nM 5.19 Inhibition of Bacillus cereus PC-PLC using phosphatidylcholine as substrate meas... 32101781
Unchecked IC50 = 8080.0 nM 5.09 Inhibition of Bacillus cereus PC-PLC using phosphatidylcholine as substrate meas... 32101781
Cruzipain IC50 = 15000.0 nM 4.82 Inhibition of cruzain 18333608
Unchecked EC50 = 90000.0 nM 4.05 Inhibition of sphingomyelin synthase (unknown origin) by cell based assay 24374347

Literature References

PubMed DOI Target Context # Activities
18333608 10.1021/jm701500e Unchecked 6
17486044 10.1038/nchembio883 Unchecked 3
24374347 10.1016/j.ejmech.2013.12.002 Unchecked 3
32101781 10.1016/j.ejmech.2020.112162 Unchecked 3
18333608 10.1021/jm701500e Cruzipain 2
17486044 10.1038/nchembio883 Saccharomyces cerevisiae 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23647428 10.1021/jm400414j Carbonic anhydrase 12 1
23647428 10.1021/jm400414j Carbonic anhydrase 9 1
23647428 10.1021/jm400414j Carbonic anhydrase 2 1
23647428 10.1021/jm400414j Carbonic anhydrase 1 1
24374347 10.1016/j.ejmech.2013.12.002 Phosphatidylcholine:ceramide cholinephosphotransferase 2 1
24374347 10.1016/j.ejmech.2013.12.002 ADMET 1
32101781 10.1016/j.ejmech.2020.112162 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine