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

CHEMBL4783101

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(-c3ccccc3)[nH]c2c1/N=N/c1ccc(S(N)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4783101
Phase Preclinical
Structure Type MOL
InChI Key VEZCKOCJJKFUQH-QURGRASLSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.97
ALogP
7
HBA
3
HBD
144.0
PSA (Ų)
0.47
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 C17H15N7O2S
MW 381.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.30

Activity Summary

Ki 4 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.51 7.51 30.6 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.42 7.42 38.1 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.12 7.12 75.4 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.02 6.02 957.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 30.6 nM 7.51 Inhibition of recombinant human carbonic anhydrase 12 preincubated with enzyme f... 31972394
Carbonic anhydrase 9 Ki = 38.1 nM 7.42 Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme fo... 31972394
Carbonic anhydrase 2 Ki = 75.4 nM 7.12 Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme fo... 31972394
Carbonic anhydrase 1 Ki = 957.3 nM 6.02 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 MOLT-4 1
31972394 10.1016/j.ejmech.2019.112019 NCI/ADR-RES 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H322M 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H23 1
31972394 10.1016/j.ejmech.2019.112019 NCI-H226 1
31972394 10.1016/j.ejmech.2019.112019 HOP-92 1
31972394 10.1016/j.ejmech.2019.112019 HOP-62 1
31972394 10.1016/j.ejmech.2019.112019 EKVX 1
31972394 10.1016/j.ejmech.2019.112019 A549 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 Carbonic anhydrase 1 1
31972394 10.1016/j.ejmech.2019.112019 K562 1
31972394 10.1016/j.ejmech.2019.112019 HL-60(TB) 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