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Compound Detail

CHEMBL4465434

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Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)cc(C)c1S(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465434
Phase Preclinical
Structure Type MOL
InChI Key CBKZLFQUWVHQPM-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
2.86
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O4S2
MW 461.57
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

Kd 8 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Kd 8.51 6.405 3.1 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.32 6.4 4.8 2
Carbonic anhydrase 2
CHEMBL205
 Kd 8.15 6.075 7.0 2
Carbonic anhydrase 1
CHEMBL261
 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 12 Kd = 3.1 nM 8.51 Binding affinity to recombinant human CA12 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 13 Kd = 4.8 nM 8.32 Binding affinity to recombinant human CA13 assessed as intrinsic dissociation co... 30553625
Carbonic anhydrase 2 Kd = 7.0 nM 8.15 Binding affinity to recombinant human CA2 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 1 Kd = 15.0 nM 7.82 Binding affinity to recombinant human CA1 assessed as intrinsic dissociation con... 30553625
Carbonic anhydrase 13 Kd = 33000.0 nM 4.48 Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 12 Kd = 50000.0 nM 4.3 Binding affinity to recombinant human CA12 by DSF-based fluorescence thermal shi... 30553625
Carbonic anhydrase 1 Kd = 100000.0 nM 4.0 Binding affinity to recombinant human CA1 by DSF-based fluorescence thermal shif... 30553625
Carbonic anhydrase 2 Kd = 100000.0 nM 4.0 Binding affinity to recombinant human CA2 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 3 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 2 2
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5A, mitochondrial 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 4 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 5B, mitochondrial 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 6 1
30553625 10.1016/j.bmc.2018.12.011 Carbonic anhydrase 7 1

Data from ChEMBL 36 via Core Engine