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Compound Detail

CHEMBL4285604

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NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(Cc4ccccc4)CC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285604
Phase Preclinical
Structure Type MOL
InChI Key HCCMRFZRXNZGLE-OVVQPSECSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
2.42
ALogP
6
HBA
2
HBD
108.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N5O3S
MW 477.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.92

Activity Summary

Ki 4 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.38 7.38 41.5 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.79 6.79 162.7 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.38 6.38 413.6 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.15 5.15 7101.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 41.5 nM 7.38 Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration p... 30015076
Carbonic anhydrase 9 Ki = 162.7 nM 6.79 Inhibition of human recombinant carbonic anhydrase 9 assessed as CO2 hydration p... 30015076
Carbonic anhydrase 2 Ki = 413.6 nM 6.38 Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration p... 30015076
Carbonic anhydrase 1 Ki = 7101.7 nM 5.15 Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration p... 30015076

Literature References

PubMed DOI Target Context # Activities
30015076 10.1016/j.ejmech.2018.07.019 Carbonic anhydrase 1 1
30015076 10.1016/j.ejmech.2018.07.019 Carbonic anhydrase 2 1
30015076 10.1016/j.ejmech.2018.07.019 Carbonic anhydrase 7 1
30015076 10.1016/j.ejmech.2018.07.019 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine