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Compound Detail

CHEMBL571519

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O=C(O)c1cc2ccccc2sc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571519
Phase Preclinical
Structure Type MOL
InChI Key CIMFYGICTNZOPT-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

206.2
MW (Da)
1.96
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6O3S
MW 206.22
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.90

Activity Summary

Ki 11 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.43 5.43 3700.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 5.32 5.32 4800.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 5.25 5.25 5600.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.21 5.21 6200.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.14 5.14 7300.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.11 5.11 7800.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.11 5.11 7800.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.11 5.11 7700.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.98 4.98 10500.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.91 4.91 12400.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.55 4.55 27900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 3700.0 nM 5.43 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 15 Ki = 4800.0 nM 5.32 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 13 Ki = 5600.0 nM 5.25 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 9 Ki = 6200.0 nM 5.21 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 5B, mitochondrial Ki = 7300.0 nM 5.14 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 14 Ki = 7800.0 nM 5.11 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 5A, mitochondrial Ki = 7700.0 nM 5.11 Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 2 Ki = 7800.0 nM 5.11 Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 12 Ki = 10500.0 nM 4.98 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 1 Ki = 12400.0 nM 4.91 Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration assay 19911821
Carbonic anhydrase 4 Ki = 27900.0 nM 4.55 Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration assay 19911821

Literature References

PubMed DOI Target Context # Activities
19911821 10.1021/jm901287j Carbonic anhydrase 9 1
19911821 10.1021/jm901287j Carbonic anhydrase 12 1
19911821 10.1021/jm901287j Carbonic anhydrase 13 1
19911821 10.1021/jm901287j Carbonic anhydrase 14 1
19911821 10.1021/jm901287j Carbonic anhydrase 15 1
19911821 10.1021/jm901287j Carbonic anhydrase 7 1
19911821 10.1021/jm901287j Carbonic anhydrase 6 1
19911821 10.1021/jm901287j Carbonic anhydrase 5B, mitochondrial 1
19911821 10.1021/jm901287j Carbonic anhydrase 5A, mitochondrial 1
19911821 10.1021/jm901287j Carbonic anhydrase 4 1
19911821 10.1021/jm901287j Carbonic anhydrase 3 1
19911821 10.1021/jm901287j Carbonic anhydrase 2 1
19911821 10.1021/jm901287j Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine