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Compound Detail

CHEMBL24261

OCTYL SULFAMATE
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CCCCCCCCOS(N)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24261
Name OCTYL SULFAMATE
Phase Preclinical
Structure Type MOL
InChI Key ZXWAFSSPWCHAJT-UHFFFAOYSA-N
12
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

209.3
MW (Da)
1.57
ALogP
3
HBA
1
HBD
69.4
PSA (Ų)
0.62
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 C8H19NO3S
MW 209.31
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.01

Activity Summary

Ki 21 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.59 7.7075 2.6 4
Carbonic anhydrase 1
CHEMBL261
 Ki 8.46 8.45 3.5 3
Carbonic anhydrase 9
CHEMBL3594
 Ki 8.46 7.5325 3.5 4
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.15 8.15 7.0 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.12 7.12 76.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.1 7.1 79.9 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 6.41 6.41 390.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 6.21 6.21 624.0 1
Carbonic anhydrase 6
CHEMBL3025
 Ki 6.1 6.1 795.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 5.95 5.95 1125.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.9 5.9 1254.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 2.6 nM 8.59 Inhibition of human full length cytosolic carbonic anhydrase 2 after 15 mins by ... 19731956
Carbonic anhydrase 2 Ki = 2.7 nM 8.57 Inhibition of human carbonic anhydrase II 12747791
Carbonic anhydrase 2 Ki = 2.7 nM 8.57 Inhibition of human cytosolic carbonic anhydrase 2 19731956
Carbonic anhydrase 1 Ki = 3.5 nM 8.46 Inhibition of human recombinant carbonic anhydrase I 12747791
Carbonic anhydrase 1 Ki = 3.5 nM 8.46 Inhibition of human cytosolic carbonic anhydrase 1 19731956
Carbonic anhydrase 9 Ki = 3.5 nM 8.46 Inhibition of tumor-associated human carbonic anhydrase 9 catalytic domain 19731956
Carbonic anhydrase 1 Ki = 3.7 nM 8.43 Inhibition of human full length cytosolic carbonic anhydrase 1 after 15 mins by ... 19731956
Carbonic anhydrase 12 Ki = 7.0 nM 8.15 Inhibition of human membrane-bound carbonic anhydrase 12 catalytic domain after ... 19731956
Carbonic anhydrase 9 Ki = 25.0 nM 7.6 Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... 12747791
Carbonic anhydrase 9 Ki = 25.0 nM 7.6 Inhibition of human membrane-bound carbonic anhydrase 9 catalytic domain after 1... 19731956
Carbonic anhydrase 7 Ki = 76.6 nM 7.12 Inhibition of human full length cytosolic carbonic anhydrase 7 after 15 mins by ... 19731956
Carbonic anhydrase 4 Ki = 79.9 nM 7.1 Inhibition of human full length membrane-bound carbonic anhydrase 4 after 15 min... 19731956
Carbonic anhydrase 9 Ki = 335.0 nM 6.47 Inhibitory activity against human carbonic anhydrase IX. 14640555
Carbonic anhydrase 14 Ki = 390.0 nM 6.41 Inhibition of human full length membrane-bound carbonic anhydrase 14 after 15 mi... 19731956
Carbonic anhydrase 5B, mitochondrial Ki = 624.0 nM 6.21 Inhibition of human full length mitochondrial carbonic anhydrase 5B after 15 min... 19731956
Carbonic anhydrase 6 Ki = 795.0 nM 6.1 Inhibition of human full length carbonic anhydrase 6 after 15 mins by stopped-fl... 19731956
Carbonic anhydrase 13 Ki = 1125.0 nM 5.95 Inhibition of mouse full length cytosolic carbonic anhydrase 13 after 15 mins by... 19731956
Carbonic anhydrase 5A, mitochondrial Ki = 1254.0 nM 5.9 Inhibition of human full length mitochondrial carbonic anhydrase 5A after 15 min... 19731956
Carbonic anhydrase 2 Ki = 8000.0 nM 5.1 Inhibitory activity against human carbonic anhydrase II. 14640555
Carbonic anhydrase 3 Ki = 9100.0 nM 5.04 Inhibition of human full length cytosolic carbonic anhydrase 3 after 15 mins by ... 19731956

Literature References

PubMed DOI Target Context # Activities
19731956 10.1021/jm900641r Carbonic anhydrase 9 2
19731956 10.1021/jm900641r Carbonic anhydrase 1 2
19731956 10.1021/jm900641r Carbonic anhydrase 2 2
11965370 10.1016/s0960-894x(02)00137-3 Steryl-sulfatase 2
19731956 10.1021/jm900641r Carbonic anhydrase 3 1
19731956 10.1021/jm900641r Carbonic anhydrase 14 1
19731956 10.1021/jm900641r Carbonic anhydrase 13 1
19731956 10.1021/jm900641r Carbonic anhydrase 12 1
19731956 10.1021/jm900641r Carbonic anhydrase 7 1
19731956 10.1021/jm900641r Carbonic anhydrase 6 1
19731956 10.1021/jm900641r Carbonic anhydrase 5B, mitochondrial 1
19731956 10.1021/jm900641r Carbonic anhydrase 5A, mitochondrial 1
19731956 10.1021/jm900641r Carbonic anhydrase 4 1
14640555 10.1021/jm030911u Carbonic anhydrases; II & IX 1
14640555 10.1021/jm030911u Carbonic anhydrase 9 1
14640555 10.1021/jm030911u Carbonic anhydrase 2 1
14640555 10.1021/jm030911u Carbonic anhydrase 1 1
12747791 10.1021/jm021124k Carbonic anhydrase 9 1
12747791 10.1021/jm021124k Carbonic anhydrase 2 1
12747791 10.1021/jm021124k Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine