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Compound Detail

CHEMBL2382337

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N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382337
Phase Preclinical
Structure Type MOL
InChI Key AHYCTVUVTZKPOE-UHFFFAOYSA-N
6
Targets
13
Activities
3
Assay Types
1
PK Parameters
15
Publications
0
Known Names

Molecular Properties

475.9
MW (Da)
2.34
ALogP
7
HBA
3
HBD
158.8
PSA (Ų)
0.36
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 C19H14ClN5O4S2
MW 475.94
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -2.38

Activity Summary

Ki 8 meas. best 8.44
IC50 3 meas. best 5.72
Kd 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.44 8.26 3.6 2
Carbonic anhydrase 2
CHEMBL205
 Ki 8.12 8.105 7.6 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.07 7.22 8.5 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.23 6.615 59.0 2
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 5.72 5.39 1900.0 2
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 5.21 5.21 6100.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 4.96 4.96 11100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.3 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.6 nM 8.44 Inhibition of human CA12 assessed as inhibition constant preincubated for 15 min... 38810335
Carbonic anhydrase 2 Ki = 7.6 nM 8.12 Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measur... 27316543
Carbonic anhydrase 2 Ki = 8.2 nM 8.09 Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins... 38810335
Carbonic anhydrase 12 Ki = 8.3 nM 8.08 Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measu... 27316543
Carbonic anhydrase 9 Ki = 8.5 nM 8.07 Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs... 27316543
Carbonic anhydrase 1 Ki = 59.0 nM 7.23 Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs at 4 degC measur... 27316543
Carbonic anhydrase 9 Ki = 427.2 nM 6.37 Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins... 38810335
Carbonic anhydrase 1 Ki = 989.0 nM 6.0 Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins... 38810335
L-lactate dehydrogenase A chain IC50 = 1900.0 nM 5.72 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333
L-lactate dehydrogenase A chain Kd = 6100.0 nM 5.21 Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331... 23628333
L-lactate dehydrogenase A chain IC50 = 8800.0 nM 5.06 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333
L-lactate dehydrogenase B chain IC50 = 11100.0 nM 4.96 Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expr... 23628333

Literature References

PubMed DOI Target Context # Activities
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase A chain 4
38810335 10.1016/j.ejmech.2024.116527 Unchecked 4
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 Malate dehydrogenase, mitochondrial 1
23628333 10.1016/j.bmcl.2013.04.001 Malate dehydrogenase, cytoplasmic 1
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase B chain 1
27316543 10.1016/j.bmc.2016.06.005 Carbonic anhydrase 2 1
27316543 10.1016/j.bmc.2016.06.005 Carbonic anhydrase 1 1
27316543 10.1016/j.bmc.2016.06.005 Carbonic anhydrase 9 1
27316543 10.1016/j.bmc.2016.06.005 Carbonic anhydrase 12 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