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Compound Detail

CHEMBL153214

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NS(=O)(=O)c1ccc(C(=O)NCC(=O)NC(Cc2ccc3ccccc3c2)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL153214
Phase Preclinical
Structure Type MOL
InChI Key QJLZHMAMAALUCL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
1.03
ALogP
5
HBA
4
HBD
155.7
PSA (Ų)
0.40
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 C22H21N3O6S
MW 455.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.86

Activity Summary

Kd 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Kd 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Kd = 130.0 nM 6.89 Dissociation constant against human carbonic anhydrase II at 37 degree Centigrad... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00069-8 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine