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Compound Detail

CHEMBL5203094

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NS(=O)(=O)c1ccc(NCC/C(=N/CCO)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203094
Phase Preclinical
Structure Type MOL
InChI Key SRRMPHRICLNCLF-JZJYNLBNSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
1.62
ALogP
5
HBA
3
HBD
104.8
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O3S
MW 347.44
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.05

Activity Summary

IC50 4 meas. best 5.24
Ki 4 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.29 8.29 5.1 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.28 8.28 5.2 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.99 7.99 10.2 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.39 6.39 403.8 1
MCF7
CHEMBL387
 IC50 5.24 4.885 5700.0 2
T47D
CHEMBL614361
 IC50 4.96 4.665 10900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 5.1 nM 8.29 Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubat... 35551035
Carbonic anhydrase 12 Ki = 5.2 nM 8.28 Inhibition of human carbonic anhydrase 12 assessed as inhibition constant incuba... 35551035
Carbonic anhydrase 9 Ki = 10.2 nM 7.99 Inhibition of human carbonic anhydrase 9 assessed as inhibition constant incubat... 35551035
Carbonic anhydrase 1 Ki = 403.8 nM 6.39 Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubat... 35551035
MCF7 IC50 = 5700.0 nM 5.24 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 35551035
T47D IC50 = 10900.0 nM 4.96 Antiproliferative activity against human T47D cells assessed as cell growth inhi... 35551035
MCF7 IC50 = 29300.0 nM 4.53 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 35551035
T47D IC50 = 43100.0 nM 4.37 Antiproliferative activity against human T47D cells assessed as cell growth inhi... 35551035

Literature References

PubMed DOI Target Context # Activities
35551035 10.1016/j.ejmech.2022.114412 T47D 2
35551035 10.1016/j.ejmech.2022.114412 MCF7 2
35551035 10.1016/j.ejmech.2022.114412 Carbonic anhydrase 1 1
35551035 10.1016/j.ejmech.2022.114412 Carbonic anhydrase 2 1
35551035 10.1016/j.ejmech.2022.114412 Carbonic anhydrase 9 1
35551035 10.1016/j.ejmech.2022.114412 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine