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Compound Detail

CHEMBL1214195

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NCCNc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214195
Phase Preclinical
Structure Type MOL
InChI Key NULAJYZBOLVQPQ-UHFFFAOYSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

186.3
MW (Da)
2.21
ALogP
2
HBA
2
HBD
38.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N2
MW 186.26
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.94

Activity Summary

Ki 12 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.32 7.32 48.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.24 7.24 58.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.21 7.21 61.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.44 6.44 360.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.42 6.42 380.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 6.38 6.38 420.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.29 6.29 510.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 6.24 6.24 570.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.23 6.23 590.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.21 6.21 620.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 5A, mitochondrial Ki = 48.0 nM 7.32 Inhibition of human carbonic anhydrase 5A by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 4 Ki = 58.0 nM 7.24 Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 5B, mitochondrial Ki = 61.0 nM 7.21 Inhibition of human carbonic anhydrase 5B by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 7 Ki = 360.0 nM 6.44 Inhibition of human carbonic anhydrase 7 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 12 Ki = 380.0 nM 6.42 Inhibition of human carbonic anhydrase 12 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 3 Ki = 420.0 nM 6.38 Inhibition of human carbonic anhydrase 3 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 9 Ki = 510.0 nM 6.29 Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 15 Ki = 570.0 nM 6.24 Inhibition of mouse carbonic anhydrase 15 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 14 Ki = 590.0 nM 6.23 Inhibition of human carbonic anhydrase 14 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 13 Ki = 620.0 nM 6.21 Inhibition of mouse carbonic anhydrase 13 by stopped flow CO2 hydration method 20590092
Carbonic anhydrase 6 Ki = 640.0 nM 6.19 Inhibition of human carbonic anhydrase 6 by stopped flow CO2 hydration method 20590092

Literature References

PubMed DOI Target Context # Activities
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
20590092 10.1021/jm1003667 Carbonic anhydrase 13 1
20590092 10.1021/jm1003667 Carbonic anhydrase 14 1
20590092 10.1021/jm1003667 Carbonic anhydrase 15 1

Data from ChEMBL 36 via Core Engine