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Compound Detail

CHEMBL2382402

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CC(Sc1nc(-c2ccc(Cl)c(Cl)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382402
Phase Preclinical
Structure Type MOL
InChI Key YDJOCTZRWDYNJT-UHFFFAOYSA-N
6
Targets
7
Activities
3
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

524.4
MW (Da)
3.38
ALogP
7
HBA
3
HBD
158.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15Cl2N5O4S2
MW 524.41
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.25

Activity Summary

Ki 4 meas. best 8.29
IC50 2 meas. best 6.12
Kd 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.29 8.29 5.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.11 8.11 7.8 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.72 7.72 19.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.32 7.32 48.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.12 6.12 750.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 5.43 5.43 3700.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 5.29 5.29 5100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.6 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 2 Ki = 5.1 nM 8.29 Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measur... 27316543
Carbonic anhydrase 12 Ki = 7.8 nM 8.11 Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measu... 27316543
Carbonic anhydrase 9 Ki = 19.0 nM 7.72 Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs... 27316543
Carbonic anhydrase 1 Ki = 48.0 nM 7.32 Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs at 4 degC measur... 27316543
L-lactate dehydrogenase A chain IC50 = 750.0 nM 6.12 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333
L-lactate dehydrogenase B chain IC50 = 3700.0 nM 5.43 Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expr... 23628333
L-lactate dehydrogenase A chain Kd = 5100.0 nM 5.29 Binding affinity to human recombinant carboxy-terminal avi-tagged LDHA (1 to 331... 23628333

Literature References

PubMed DOI Target Context # Activities
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase A chain 2
23628333 10.1016/j.bmcl.2013.04.001 L-lactate dehydrogenase 1
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
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

Data from ChEMBL 36 via Core Engine