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

CHEMBL4785207

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(F)cc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785207
Phase Preclinical
Structure Type MOL
InChI Key JAKROTJQYVKKBP-GHVJWSGMSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

399.4
MW (Da)
3.11
ALogP
7
HBA
3
HBD
144.0
PSA (Ų)
0.45
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 C17H14FN7O2S
MW 399.41
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.52

Activity Summary

Ki 4 meas. best 7.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.73 7.73 18.6 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.55 7.55 28.4 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.47 7.47 33.8 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.11 6.11 769.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 18.6 nM 7.73 Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... 31972394
Carbonic anhydrase 9 Ki = 28.4 nM 7.55 Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... 31972394
Carbonic anhydrase 2 Ki = 33.8 nM 7.47 Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... 31972394
Carbonic anhydrase 1 Ki = 769.3 nM 6.11 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 HOP-92 1
31972394 10.1016/j.ejmech.2019.112019 NCI/ADR-RES 1
31972394 10.1016/j.ejmech.2019.112019 SF-539 1
31972394 10.1016/j.ejmech.2019.112019 SF-268 1
31972394 10.1016/j.ejmech.2019.112019 SW-620 1
31972394 10.1016/j.ejmech.2019.112019 KM12 1
31972394 10.1016/j.ejmech.2019.112019 HCT-15 1
31972394 10.1016/j.ejmech.2019.112019 HCT-116 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H522 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 Carbonic anhydrase 1 1
31972394 10.1016/j.ejmech.2019.112019 SR 1
31972394 10.1016/j.ejmech.2019.112019 RPMI-8226 1
31972394 10.1016/j.ejmech.2019.112019 CCRF-CEM 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