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Compound Detail

CHEMBL2382405

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CCC(Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2382405
Phase Preclinical
Structure Type MOL
InChI Key DLDDCGAZVYQHHN-UHFFFAOYSA-N
6
Targets
7
Activities
3
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
2.47
ALogP
8
HBA
3
HBD
168.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O5S2
MW 499.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.93

Activity Summary

Ki 4 meas. best 8.19
IC50 2 meas. best 5.13
Kd 1 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.19 8.19 6.4 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.62 7.62 24.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.62 7.62 24.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.5 7.5 32.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 IC50 5.13 5.13 7400.0 1
L-lactate dehydrogenase B chain
CHEMBL4940
 IC50 5.11 5.11 7700.0 1
L-lactate dehydrogenase A chain
CHEMBL4835
 Kd 5.05 5.05 8900.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 6.9 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 = 6.4 nM 8.19 Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs at 4 degC measur... 27316543
Carbonic anhydrase 9 Ki = 24.0 nM 7.62 Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 6 hrs... 27316543
Carbonic anhydrase 12 Ki = 24.0 nM 7.62 Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs at 4 degC measu... 27316543
Carbonic anhydrase 1 Ki = 32.0 nM 7.5 Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs at 4 degC measur... 27316543
L-lactate dehydrogenase A chain IC50 = 7400.0 nM 5.13 Inhibition of human recombinant carboxy-terminal his-tagged LDHA (1 to 331) expr... 23628333
L-lactate dehydrogenase B chain IC50 = 7700.0 nM 5.11 Inhibition of human recombinant carboxy-terminal his-tagged LDHB (1 to 333) expr... 23628333
L-lactate dehydrogenase A chain Kd = 8900.0 nM 5.05 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 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