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Compound Detail

CHEMBL2382400

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N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382400
Phase Preclinical
Structure Type MOL
InChI Key AVLZXGPNSNUAOM-UHFFFAOYSA-N
6
Targets
7
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
1.69
ALogP
7
HBA
3
HBD
158.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15N5O4S2
MW 441.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.30

Activity Summary

Ki 4 meas. best 8.19
IC50 2 meas. best 4.92
Kd 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.19 8.19 6.5 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.54 7.54 29.2 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.42 7.42 37.6 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.23 6.23 594.1 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 4.92 4.92 12100.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 4.81 4.81 15400.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 4.37 4.37 42800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 6.5 nM 8.19 Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins... 38810335
Carbonic anhydrase 12 Ki = 29.2 nM 7.54 Inhibition of human CA12 assessed as inhibition constant preincubated for 15 min... 38810335
Carbonic anhydrase 9 Ki = 37.6 nM 7.42 Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins... 38810335
Carbonic anhydrase 1 Ki = 594.1 nM 6.23 Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins... 38810335
L-lactate dehydrogenase A chain IC50 = 12100.0 nM 4.92 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333
L-lactate dehydrogenase A chain Kd = 15400.0 nM 4.81 Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331... 23628333
L-lactate dehydrogenase B chain IC50 = 42800.0 nM 4.37 Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expr... 23628333

Literature References

PubMed DOI Target Context # Activities
38810335 10.1016/j.ejmech.2024.116527 Unchecked 4
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase A chain 2
23628333 10.1016/j.bmcl.2013.04.001 No relevant target 1
23628333 10.1016/j.bmcl.2013.04.001 Liver microsomes 1
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase B chain 1
38810335 10.1016/j.ejmech.2024.116527 Carbonic anhydrase 1 1
38810335 10.1016/j.ejmech.2024.116527 Carbonic anhydrase 2 1
38810335 10.1016/j.ejmech.2024.116527 Carbonic anhydrase 9 1
38810335 10.1016/j.ejmech.2024.116527 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine