Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4176862

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(NCc2ccccc2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4176862
Phase Preclinical
Structure Type MOL
InChI Key AGQYRESFJMYAJP-UHFFFAOYSA-N
11
Targets
22
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
3.53
ALogP
4
HBA
3
HBD
101.3
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClN3O3S
MW 429.93
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.56

Activity Summary

Kd 22 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 10.96 9.18 0.0 2
Carbonic anhydrase 7
CHEMBL2326
 Kd 10.51 8.705 0.0 2
Carbonic anhydrase 12
CHEMBL3242
 Kd 10.09 8.285 0.1 2
Carbonic anhydrase 6
CHEMBL3025
 Kd 9.72 7.6 0.2 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Kd 9.43 7.68 0.4 2
Carbonic anhydrase 13
CHEMBL3912
 Kd 8.92 7.31 1.2 2
Carbonic anhydrase 1
CHEMBL261
 Kd 8.63 7.015 2.3 2
Carbonic anhydrase 14
CHEMBL3510
 Kd 7.81 7.81 15.4 1
Carbonic anhydrase 9
CHEMBL3594
 Kd 7.6 7.6 25.0 1
Carbonic anhydrase 3
CHEMBL2885
 Kd 7.52 7.52 30.3 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Kd 7.38 5.69 42.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 0.011 nM 10.96 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 7 Kd = 0.031 nM 10.51 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 12 Kd = 0.081 nM 10.09 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 6 Kd = 0.19 nM 9.72 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 0.37 nM 9.43 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 13 Kd = 1.2 nM 8.92 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 1 Kd = 2.34 nM 8.63 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 14 Kd = 15.4 nM 7.81 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 9 Kd = 25.0 nM 7.6 Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) ... 30006175
Carbonic anhydrase 3 Kd = 30.3 nM 7.52 Binding affinity to recombinant human carbonic anhydrase 3 (4 to 260 residues) e... 30006175
Carbonic anhydrase 2 Kd = 40.0 nM 7.4 Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 42.0 nM 7.38 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175
Carbonic anhydrase 7 Kd = 125.0 nM 6.9 Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7... 30006175
Carbonic anhydrase 12 Kd = 333.0 nM 6.48 Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues)... 30006175
Carbonic anhydrase 5B, mitochondrial Kd = 1180.0 nM 5.93 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 13 Kd = 2000.0 nM 5.7 Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) ... 30006175
Carbonic anhydrase 6 Kd = 3330.0 nM 5.48 Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase ... 30006175
Carbonic anhydrase 1 Kd = 4000.0 nM 5.4 Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escheric... 30006175
Carbonic anhydrase 5A, mitochondrial Kd = 100000.0 nM 4.0 Binding affinity to recombinant C-terminal His6-tagged full-length human carboni... 30006175

Literature References

PubMed DOI Target Context # Activities
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 1 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 2 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 3 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5A, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 5B, mitochondrial 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 6 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 7 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 9 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 12 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 13 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 14 2
30006175 10.1016/j.ejmech.2018.06.059 Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine