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

CHEMBL4747175

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
Nc1nn2cc(-c3ccc(Cl)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4747175
Phase Preclinical
Structure Type MOL
InChI Key KBRGTQDAHIIWBV-GHVJWSGMSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.9
MW (Da)
3.63
ALogP
7
HBA
3
HBD
144.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14ClN7O2S
MW 415.87
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.44

Activity Summary

Ki 4 meas. best 7.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.78 7.78 16.6 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.66 7.66 22.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.44 7.44 36.5 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.19 6.19 651.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 16.6 nM 7.78 Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... 31972394
Carbonic anhydrase 2 Ki = 22.1 nM 7.66 Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... 31972394
Carbonic anhydrase 12 Ki = 36.5 nM 7.44 Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... 31972394
Carbonic anhydrase 1 Ki = 651.3 nM 6.19 Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme fo... 31972394

Literature References

PubMed DOI Target Context # Activities
31972394 10.1016/j.ejmech.2019.112019 Unchecked 4
31972394 10.1016/j.ejmech.2019.112019 NCI-H522 1
31972394 10.1016/j.ejmech.2019.112019 NCI/ADR-RES 1
31972394 10.1016/j.ejmech.2019.112019 ACHN 1
31972394 10.1016/j.ejmech.2019.112019 A498 1
31972394 10.1016/j.ejmech.2019.112019 786-0 1
31972394 10.1016/j.ejmech.2019.112019 SK-OV-3 1
31972394 10.1016/j.ejmech.2019.112019 IGROV-1 1
31972394 10.1016/j.ejmech.2019.112019 CAKI-1 1
31972394 10.1016/j.ejmech.2019.112019 M14 1
31972394 10.1016/j.ejmech.2019.112019 LOX IMVI 1
31972394 10.1016/j.ejmech.2019.112019 SNB-75 1
31972394 10.1016/j.ejmech.2019.112019 Carbonic anhydrase 1 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H460 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H322M 1
31972394 10.1016/j.ejmech.2019.112019 SR 1
31972394 10.1016/j.ejmech.2019.112019 CDK9/cyclin T1 1
31972394 10.1016/j.ejmech.2019.112019 Cyclin-dependent kinase 2/cyclin E1 1
31972394 10.1016/j.ejmech.2019.112019 Carbonic anhydrase 12 1
31972394 10.1016/j.ejmech.2019.112019 Carbonic anhydrase 9 1

Data from ChEMBL 36 via Core Engine