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Compound Detail

CHEMBL4441652

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COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4441652
Phase Preclinical
Structure Type MOL
InChI Key DDHTXLSWEKZONS-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
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 -1.44

Activity Summary

Kd 14 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 9.85 7.775 0.1 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.85 7.685 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.66 7.565 0.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.66 7.74 0.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.52 7.61 0.3 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.51 7.34 0.3 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.12 6.71 0.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 0.14 nM 9.85 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.14 nM 9.85 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.22 nM 9.66 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.22 nM 9.66 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 0.3 nM 9.52 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 4 Kd = 0.31 nM 9.51 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.75 nM 9.12 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 1500.0 nM 5.82 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 9 Kd = 3000.0 nM 5.52 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 3400.0 nM 5.47 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 4 Kd = 6700.0 nM 5.17 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 6 Kd = 50000.0 nM 4.3 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 2 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 1 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 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 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
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5B, mitochondrial 1

Data from ChEMBL 36 via Core Engine