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Compound Detail

CHEMBL4567916

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Cc1cc(C)n(C(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4567916
Phase Preclinical
Structure Type MOL
InChI Key QAFGXLLHNLFWJB-UHFFFAOYSA-N
9
Targets
19
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
1.46
ALogP
6
HBA
1
HBD
115.4
PSA (Ų)
0.85
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 C18H22N4O4S
MW 390.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.92

Activity Summary

Kd 19 meas. best 10.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 10.39 8.345 0.0 2
Carbonic anhydrase 2
CHEMBL205
 Kd 10.18 7.5733 0.1 3
Carbonic anhydrase 9
CHEMBL3594
 Kd 10.03 7.865 0.1 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 9.68 7.58 0.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 9.64 7.73 0.2 2
Carbonic anhydrase 4
CHEMBL3729
 Kd 9.55 7.385 0.3 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.39 6.97 0.4 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 9.28 7.18 0.5 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 9.26 7.345 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5B, mitochondrial Kd = 0.041 nM 10.39 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 2 Kd = 0.066 nM 10.18 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 9 Kd = 0.093 nM 10.03 Binding affinity to recombinant human CA9 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 7 Kd = 0.21 nM 9.68 Binding affinity to recombinant human CA7 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 0.23 nM 9.64 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 4 Kd = 0.28 nM 9.55 Binding affinity to recombinant human CA4 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 6 Kd = 0.41 nM 9.39 Binding affinity to recombinant human CA6 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 12 Kd = 0.53 nM 9.28 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 13 Kd = 0.55 nM 9.26 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 2 Kd = 318.0 nM 6.5 Binding affinity to recombinant human CA2 in pH 7 sodium phosphate buffer at 37 ... 30553625
Carbonic anhydrase 5B, mitochondrial Kd = 500.0 nM 6.3 Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B e... 30553625
Carbonic anhydrase 2 Kd = 910.0 nM 6.04 Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shif... 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 9 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 7 Kd = 3300.0 nM 5.48 Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 13 Kd = 3700.0 nM 5.43 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 4 Kd = 6000.0 nM 5.22 Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 12 Kd = 8300.0 nM 5.08 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 6 Kd = 28000.0 nM 4.55 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 3
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