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Compound Detail

CHEMBL383897

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CC(=O)OC[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL383897
Phase Preclinical
Structure Type MOL
InChI Key VLTLYBSKNONSPK-XNBWIAOKSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

612.6
MW (Da)
-0.46
ALogP
16
HBA
1
HBD
231.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O13S
MW 612.57
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -0.10

Activity Summary

Ki 9 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.11 8.11 7.7 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.92 6.92 119.0 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.91 6.91 123.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.91 5.91 1238.0 2
Carbonic anhydrase 1
CHEMBL261
 Ki 5.64 5.64 2300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 7.7 nM 8.11 Inhibition of human recombinant CA12 by CO2 hydration assay 17157501
Carbonic anhydrase 12 Ki = 7.7 nM 8.11 Inhibition of human recombinant CA12 by stopped flow CO2 hydration assay 20201556
Carbonic anhydrase 2 Ki = 119.0 nM 6.92 Inhibition of human cloned CA2 by CO2 hydration method 17064072
Carbonic anhydrase 2 Ki = 119.0 nM 6.92 Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay 20201556
Carbonic anhydrase 14 Ki = 123.0 nM 6.91 Inhibition of human recombinant CA14 by CO2 hydration assay 17157501
Carbonic anhydrase 9 Ki = 1238.0 nM 5.91 Inhibition of human cloned CA9 catalytic domain by CO2 hydration method 17064072
Carbonic anhydrase 9 Ki = 1238.0 nM 5.91 Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay 20201556
Carbonic anhydrase 1 Ki = 2300.0 nM 5.64 Inhibition of human cloned CA1 by CO2 hydration method 17064072
Carbonic anhydrase 1 Ki = 2300.0 nM 5.64 Inhibition of human recombinant CA1 by stopped flow CO2 hydration assay 20201556

Literature References

PubMed DOI Target Context # Activities
17064072 10.1021/jm060967z Carbonic anhydrase 1 1
17064072 10.1021/jm060967z Carbonic anhydrase 2 1
17064072 10.1021/jm060967z Carbonic anhydrase 9 1
17064072 10.1021/jm060967z Unchecked 1
17064072 10.1021/jm060967z Carbonic anhydrases; II & IX 1
17157501 10.1016/j.bmcl.2006.11.046 Carbonic anhydrase 12 1
17157501 10.1016/j.bmcl.2006.11.046 Carbonic anhydrase 14 1
20201556 10.1021/jm901888x Carbonic anhydrase 12 1
20201556 10.1021/jm901888x Carbonic anhydrase 2 1
20201556 10.1021/jm901888x Carbonic anhydrase 9 1
20201556 10.1021/jm901888x Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine