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Compound Detail

CHEMBL2382403

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

Basic Information

ChEMBL ID CHEMBL2382403
Phase Preclinical
Structure Type MOL
InChI Key DGPLKIFFYFAJEC-UHFFFAOYSA-N
6
Targets
7
Activities
3
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

508.0
MW (Da)
2.87
ALogP
7
HBA
3
HBD
158.8
PSA (Ų)
0.34
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 C20H15ClFN5O4S2
MW 507.96
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -2.46

Activity Summary

Ki 4 meas. best 8.21
IC50 2 meas. best 6.15
Kd 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.21 8.21 6.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.04 8.04 9.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.47 7.47 34.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.43 7.43 37.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 6.15 6.15 710.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 5.64 5.64 2300.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.4 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 = 6.1 nM 8.21 Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measur... 27316543
Carbonic anhydrase 12 Ki = 9.1 nM 8.04 Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measu... 27316543
Carbonic anhydrase 1 Ki = 34.0 nM 7.47 Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs at 4 degC measur... 27316543
Carbonic anhydrase 9 Ki = 37.0 nM 7.43 Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs... 27316543
L-lactate dehydrogenase A chain IC50 = 710.0 nM 6.15 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333
L-lactate dehydrogenase B chain IC50 = 2300.0 nM 5.64 Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expr... 23628333
L-lactate dehydrogenase A chain Kd = 2900.0 nM 5.54 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 1 1
27316543 10.1016/j.bmc.2016.06.005 Carbonic anhydrase 2 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