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Compound Detail

CHEMBL153094

DECYL SULFAMATE
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CCCCCCCCCCOS(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153094
Name DECYL SULFAMATE
Phase Preclinical
Structure Type MOL
InChI Key JBKMRMOTMJVNML-UHFFFAOYSA-N
12
Targets
17
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

237.4
MW (Da)
2.35
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H23NO3S
MW 237.36
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 0.01

Activity Summary

Ki 17 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 9.15 7.7833 0.7 3
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.1 8.1 7.9 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.64 7.3767 23.0 3
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.17 7.17 67.6 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.05 7.05 88.9 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.28 6.28 530.0 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.15 6.15 711.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 6.09 6.09 805.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 6.06 6.06 877.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.05 6.05 888.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 6.02 6.02 956.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.88 5.88 1334.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 0.7 nM 9.15 Inhibition of human cytosolic carbonic anhydrase 2 19731956
Carbonic anhydrase 2 Ki = 0.7 nM 9.15 Inhibitory activity against human carbonic anhydrase II. 14640555
Carbonic anhydrase 12 Ki = 7.9 nM 8.1 Inhibition of human membrane-bound carbonic anhydrase 12 catalytic domain after ... 19731956
Carbonic anhydrase 9 Ki = 23.0 nM 7.64 Inhibitory activity against human carbonic anhydrase IX. 14640555
Carbonic anhydrase 9 Ki = 23.1 nM 7.64 Inhibition of tumor-associated human carbonic anhydrase 9 catalytic domain 19731956
Carbonic anhydrase 4 Ki = 67.6 nM 7.17 Inhibition of human full length membrane-bound carbonic anhydrase 4 after 15 min... 19731956
Carbonic anhydrase 7 Ki = 88.9 nM 7.05 Inhibition of human full length cytosolic carbonic anhydrase 7 after 15 mins by ... 19731956
Carbonic anhydrase 9 Ki = 142.0 nM 6.85 Inhibitory activity against human carbonic anhydrase IX. 14640555
Carbonic anhydrase 1 Ki = 530.0 nM 6.28 Inhibitory activity against human carbonic anhydrase I. 14640555
Carbonic anhydrase 1 Ki = 530.0 nM 6.28 Inhibition of human cytosolic carbonic anhydrase 1 19731956
Carbonic anhydrase 14 Ki = 711.0 nM 6.15 Inhibition of human full length membrane-bound carbonic anhydrase 14 after 15 mi... 19731956
Carbonic anhydrase 5A, mitochondrial Ki = 805.0 nM 6.09 Inhibition of human full length mitochondrial carbonic anhydrase 5A after 15 min... 19731956
Carbonic anhydrase 3 Ki = 877.0 nM 6.06 Inhibition of human full length cytosolic carbonic anhydrase 3 after 15 mins by ... 19731956
Carbonic anhydrase 5B, mitochondrial Ki = 888.0 nM 6.05 Inhibition of human full length mitochondrial carbonic anhydrase 5B after 15 min... 19731956
Carbonic anhydrase 13 Ki = 956.0 nM 6.02 Inhibition of mouse full length cytosolic carbonic anhydrase 13 after 15 mins by... 19731956
Carbonic anhydrase 6 Ki = 1334.0 nM 5.88 Inhibition of human full length carbonic anhydrase 6 after 15 mins by stopped-fl... 19731956
Carbonic anhydrase 2 Ki = 9000.0 nM 5.05 Inhibitory activity against human carbonic anhydrase II. 14640555

Literature References

PubMed DOI Target Context # Activities
19731956 10.1021/jm900641r Carbonic anhydrase 3 3
14640555 10.1021/jm030911u Carbonic anhydrase 1 2
14640555 10.1021/jm030911u Carbonic anhydrase 2 2
14640555 10.1021/jm030911u Carbonic anhydrase 9 2
14640555 10.1021/jm030911u Carbonic anhydrases; II & IX 2
19731956 10.1021/jm900641r Carbonic anhydrase 4 1
19731956 10.1021/jm900641r Carbonic anhydrase 5A, mitochondrial 1
19731956 10.1021/jm900641r Carbonic anhydrase 5B, mitochondrial 1
19731956 10.1021/jm900641r Carbonic anhydrase 6 1
19731956 10.1021/jm900641r Carbonic anhydrase 7 1
19731956 10.1021/jm900641r Carbonic anhydrase 12 1
19731956 10.1021/jm900641r Carbonic anhydrase 13 1
19731956 10.1021/jm900641r Carbonic anhydrase 14 1
19731956 10.1021/jm900641r Carbonic anhydrase 1 1
19731956 10.1021/jm900641r Carbonic anhydrase 9 1
19731956 10.1021/jm900641r Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine