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Compound Detail

CHEMBL4449430

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Cc1cc(N2CC(C(=O)NN)CC2=O)cc(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449430
Phase Preclinical
Structure Type MOL
InChI Key ZXIVZPANALWVLV-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
-0.71
ALogP
5
HBA
3
HBD
135.6
PSA (Ų)
0.38
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 C13H18N4O4S
MW 326.38
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.83

Activity Summary

Kd 22 meas. best 10.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Kd 10.04 7.67 0.1 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.92 7.885 0.1 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.38 7.21 0.4 2
Carbonic anhydrase 9
CHEMBL3594
 Kd 9.24 7.065 0.6 2
Carbonic anhydrase 2
CHEMBL205
 Kd 9.12 7.04 0.8 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.12 6.71 0.8 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 8.96 6.83 1.1 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.6 6.685 2.5 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 8.49 6.395 3.2 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.49 6.395 3.2 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 7.82 5.91 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Kd = 0.092 nM 10.04 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 0.12 nM 9.92 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 4 Kd = 0.42 nM 9.38 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.58 nM 9.24 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 2 Kd = 0.76 nM 9.12 Binding affinity to recombinant human CA2 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 5A, mitochondrial Kd = 1.1 nM 8.96 Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A e... 30553625
Carbonic anhydrase 1 Kd = 2.5 nM 8.6 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 3.2 nM 8.49 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 3.2 nM 8.49 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 13 Kd = 15.0 nM 7.82 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 1400.0 nM 5.85 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 14 Kd = 5000.0 nM 5.3 Binding affinity to recombinant N-terminal His6x-tagged human CA14 (20 to 280 re... 30553625
Carbonic anhydrase 4 Kd = 9100.0 nM 5.04 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 11000.0 nM 4.96 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 9 Kd = 13000.0 nM 4.89 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 1 Kd = 17000.0 nM 4.77 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 5A, mitochondrial Kd = 20000.0 nM 4.7 Binding affinity to recombinant full length C-terminal His6x-tagged human CA5A e... 30553625
Carbonic anhydrase 6 Kd = 50000.0 nM 4.3 Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 50000.0 nM 4.3 Binding affinity to recombinant human CA7 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 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