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

CHEMBL119296

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

Basic Information

ChEMBL ID CHEMBL119296
Phase Preclinical
Structure Type MOL
InChI Key VHRGRCVQAFMJIZ-UHFFFAOYSA-N
13
Targets
14
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

102.2
MW (Da)
0.07
ALogP
2
HBA
2
HBD
52.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H14N2
MW 102.18
Aromatic Rings 0
Heavy Atoms 7
NP-Likeness 0.64

Activity Summary

Ki 13 meas. best 7.36
IC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.36 7.36 44.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.28 7.28 52.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.42 6.42 380.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.38 6.38 420.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.35 6.35 450.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 6.3 6.3 500.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.3 6.3 500.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.27 6.27 540.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.2 6.2 630.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 6.19 6.19 650.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.13 6.13 740.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 4.96 4.96 11000.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Ki = 44.0 nM 7.36 Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 4 Ki = 52.0 nM 7.28 Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 9 Ki = 380.0 nM 6.42 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 7 Ki = 420.0 nM 6.38 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 12 Ki = 450.0 nM 6.35 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 3 Ki = 500.0 nM 6.3 Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 14 Ki = 500.0 nM 6.3 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 5B, mitochondrial Ki = 540.0 nM 6.27 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 13 Ki = 630.0 nM 6.2 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 15 Ki = 650.0 nM 6.19 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 6 Ki = 740.0 nM 6.13 Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 2 Ki = 11000.0 nM 4.96 Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 1 Ki = 13300.0 nM 4.88 Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method 20590092

Literature References

PubMed DOI Target Context # Activities
19648006 10.1016/j.bmcl.2009.07.086 J774 6
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20590092 10.1021/jm1003667 Carbonic anhydrase 6 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
20590092 10.1021/jm1003667 Carbonic anhydrase 15 1
20590092 10.1021/jm1003667 Carbonic anhydrase 14 1
20590092 10.1021/jm1003667 Carbonic anhydrase 13 1
20590092 10.1021/jm1003667 Carbonic anhydrase 12 1
20590092 10.1021/jm1003667 Carbonic anhydrase 9 1
20590092 10.1021/jm1003667 Carbonic anhydrase 7 1
9357523 10.1021/jm9701886 Plasmodium falciparum 1
20590092 10.1021/jm1003667 Carbonic anhydrase 5B, mitochondrial 1
20590092 10.1021/jm1003667 Carbonic anhydrase 5A, mitochondrial 1
20590092 10.1021/jm1003667 Carbonic anhydrase 4 1
20590092 10.1021/jm1003667 Carbonic anhydrase 3 1
20590092 10.1021/jm1003667 Carbonic anhydrase 2 1
20590092 10.1021/jm1003667 Carbonic anhydrase 1 1
19648006 10.1016/j.bmcl.2009.07.086 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine