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Compound Detail

CHEMBL1214193

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Basic Information

ChEMBL ID CHEMBL1214193
Phase Preclinical
Structure Type MOL
InChI Key UWMHHZFHBCYGCV-UHFFFAOYSA-N
12
Targets
13
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

160.3
MW (Da)
-1.53
ALogP
4
HBA
4
HBD
76.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H20N4
MW 160.26
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness -0.12

Activity Summary

Ki 13 meas. best 4.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 14
CHEMBL3510
 Ki 4.44 4.44 36000.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 4.36 4.36 44000.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 4.32 4.32 48000.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 4.3 4.3 50000.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 4.28 4.28 53000.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 4.24 4.24 58000.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 4.23 4.23 59000.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.2 4.2 63000.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 4.18 4.18 66000.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 4.18 4.18 66000.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 4.17 4.17 68000.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 14 Ki = 36000.0 nM 4.44 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 4 Ki = 44000.0 nM 4.36 Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 9 Ki = 48000.0 nM 4.32 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 5A, mitochondrial Ki = 50000.0 nM 4.3 Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 6 Ki = 53000.0 nM 4.28 Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 7 Ki = 58000.0 nM 4.24 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 5B, mitochondrial Ki = 59000.0 nM 4.23 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 3 Ki = 63000.0 nM 4.2 Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 13 Ki = 66000.0 nM 4.18 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 15 Ki = 66000.0 nM 4.18 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 12 Ki = 68000.0 nM 4.17 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 2 Ki = 75000.0 nM 4.12 Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration method 20590092

Literature References

PubMed DOI Target Context # Activities
20590092 10.1021/jm1003667 Carbonic anhydrase 13 1
20590092 10.1021/jm1003667 Carbonic anhydrase 14 1
20590092 10.1021/jm1003667 Carbonic anhydrase 15 1
20590092 10.1021/jm1003667 Carbonic anhydrase 1 1
20590092 10.1021/jm1003667 Carbonic anhydrase 2 1
20590092 10.1021/jm1003667 Carbonic anhydrase 3 1
20590092 10.1021/jm1003667 Carbonic anhydrase 4 1
20590092 10.1021/jm1003667 Carbonic anhydrase 5A, mitochondrial 1
20590092 10.1021/jm1003667 Carbonic anhydrase 5B, mitochondrial 1
20590092 10.1021/jm1003667 Carbonic anhydrase 6 1
20590092 10.1021/jm1003667 Carbonic anhydrase 7 1
20590092 10.1021/jm1003667 Carbonic anhydrase 9 1
20590092 10.1021/jm1003667 Carbonic anhydrase 12 1
533889 10.1021/jm00197a024 No relevant target 1

Data from ChEMBL 36 via Core Engine