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Compound Detail

CHEMBL190733

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COC(=O)CNc1nc(Cl)nc(NCCc2ccc(S(N)(=O)=O)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL190733
Phase Preclinical
Structure Type MOL
InChI Key HEDBFMJRVBWWBR-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

400.9
MW (Da)
0.41
ALogP
9
HBA
3
HBD
149.2
PSA (Ų)
0.54
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 C14H17ClN6O4S
MW 400.85
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.21

Activity Summary

Ki 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.85 8.85 1.4 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.54 8.54 2.9 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.63 7.63 23.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.48 7.48 33.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.41 7.41 39.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 1.4 nM 8.85 Inhibitory constant against human Carbonic anhydrase IX 15905091
Carbonic anhydrase 9 Ki = 1.4 nM 8.85 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 21515057
Carbonic anhydrase 12 Ki = 2.9 nM 8.54 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 21515057
Carbonic anhydrase 14 Ki = 23.5 nM 7.63 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins b... 21515057
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibitory constant against human Carbonic anhydrase II 15905091
Carbonic anhydrase 2 Ki = 33.0 nM 7.48 Inhibition of human recombinant cytosolic carbonic anhydrase 2 preincubated for ... 21515057
Carbonic anhydrase 1 Ki = 39.0 nM 7.41 Inhibitory constant against human Carbonic anhydrase I 15905091
Carbonic anhydrase 1 Ki = 39.0 nM 7.41 Inhibition of human recombinant cytosolic carbonic anhydrase 1 preincubated for ... 21515057

Literature References

PubMed DOI Target Context # Activities
15905091 10.1016/j.bmcl.2005.04.056 Carbonic anhydrase 1 1
15905091 10.1016/j.bmcl.2005.04.056 Carbonic anhydrase 2 1
15905091 10.1016/j.bmcl.2005.04.056 Carbonic anhydrase 9 1
15905091 10.1016/j.bmcl.2005.04.056 Carbonic anhydrases; II & IX 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 1 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 2 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 9 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 12 1
21515057 10.1016/j.bmc.2011.04.005 Carbonic anhydrase 14 1

Data from ChEMBL 36 via Core Engine