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

CHEMBL1472681

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
O=C(CN1C(=O)c2ccccc2S1(=O)=O)c1ccc(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1472681
Phase Preclinical
Structure Type MOL
InChI Key OQIFMQRJXNAZAE-UHFFFAOYSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

370.2
MW (Da)
3.02
ALogP
4
HBA
0
HBD
71.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H9Cl2NO4S
MW 370.21
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.79

Activity Summary

EC50 4 meas. best 6.51
IC50 4 meas. best 6.36
Ki 3 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.41 8.41 3.9 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.72 6.72 191.0 1
Unchecked
CHEMBL612545
 EC50 6.51 6.235 310.0 4
Unchecked
CHEMBL612545
 IC50 6.36 5.74 440.0 3
Carbonic anhydrase 1
CHEMBL261
 Ki 5.83 5.83 1480.0 1
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.77 5.77 1689.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 3.9 nM 8.41 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... 26810710
Carbonic anhydrase 9 Ki = 191.0 nM 6.72 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... 26810710
Unchecked EC50 = 310.0 nM 6.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked IC50 = 440.0 nM 6.36 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked EC50 = 595.0 nM 6.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 774.0 nM 6.11 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked IC50 = 780.0 nM 6.11 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked EC50 = 794.0 nM 6.1 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Carbonic anhydrase 1 Ki = 1480.0 nM 5.83 Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... 26810710
Krueppel-like factor 5 IC50 = 1689.0 nM 5.77 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked IC50 = 17900.0 nM 4.75 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -

Literature References

PubMed DOI Target Context # Activities
26810710 10.1016/j.bmc.2016.01.038 Carbonic anhydrase 1 1
26810710 10.1016/j.bmc.2016.01.038 Carbonic anhydrase 2 1
26810710 10.1016/j.bmc.2016.01.038 Carbonic anhydrase 9 1
26810710 10.1016/j.bmc.2016.01.038 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine