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Compound Detail

CHEMBL303004

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Basic Information

ChEMBL ID CHEMBL303004
Phase Preclinical
Structure Type MOL
InChI Key NAQMVNRVTILPCV-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

116.2
MW (Da)
0.46
ALogP
2
HBA
2
HBD
52.0
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C6H16N2
MW 116.21
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness 0.56

Activity Summary

Ki 13 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.43 6.43 370.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.39 6.39 410.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.36 6.36 440.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.35 6.35 450.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.24 6.24 580.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 6.22 6.22 600.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.21 6.21 610.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.19 6.19 640.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 6.18 6.18 660.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.16 6.16 690.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.14 6.14 720.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.9 4.9 12600.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 4.46 4.46 34400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 370.0 nM 6.43 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 9 Ki = 410.0 nM 6.39 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 7 Ki = 440.0 nM 6.36 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 4 Ki = 450.0 nM 6.35 Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 5B, mitochondrial Ki = 580.0 nM 6.24 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 3 Ki = 600.0 nM 6.22 Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 5A, mitochondrial Ki = 610.0 nM 6.21 Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 14 Ki = 640.0 nM 6.19 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 15 Ki = 660.0 nM 6.18 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 13 Ki = 690.0 nM 6.16 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 6 Ki = 720.0 nM 6.14 Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 1 Ki = 12600.0 nM 4.9 Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 2 Ki = 34400.0 nM 4.46 Inhibition of human carbonic anhydrase 2 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
12127527 10.1016/s0960-894x(02)00367-0 Nakaseomyces glabratus 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
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