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Compound Detail

CHEMBL4465027

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COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)cc2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465027
Phase Preclinical
Structure Type MOL
InChI Key GPAVHWNLQIBJCP-UHFFFAOYSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
0.48
ALogP
5
HBA
1
HBD
106.8
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H18N2O5S
MW 326.37
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.70

Activity Summary

Kd 20 meas. best 10.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.18 8.465 0.1 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.15 8.115 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.46 7.63 0.3 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.4 7.82 0.4 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.27 7.535 0.5 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 8.7 6.62 2.0 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 8.66 6.83 2.2 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.46 6.69 3.5 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.13 6.545 7.4 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 7.51 7.51 31.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Kd = 0.066 nM 10.18 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 14 Kd = 0.071 nM 10.15 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 9 Kd = 0.35 nM 9.46 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.4 nM 9.4 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 2 Kd = 0.54 nM 9.27 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 2.0 nM 8.7 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 2.2 nM 8.66 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 3.5 nM 8.46 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 1 Kd = 7.4 nM 8.13 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 31.0 nM 7.51 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 180.0 nM 6.75 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 13 Kd = 580.0 nM 6.24 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 14 Kd = 840.0 nM 6.08 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 2 Kd = 1600.0 nM 5.8 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 9 Kd = 1600.0 nM 5.8 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 10000.0 nM 5.0 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 11000.0 nM 4.96 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 12000.0 nM 4.92 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 6 Kd = 29000.0 nM 4.54 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625

Literature References

PubMed DOI Target Context # Activities
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 1 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 4 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5A, mitochondrial 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5B, mitochondrial 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 6 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 7 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 9 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 12 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 13 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 14 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 3 1

Data from ChEMBL 36 via Core Engine