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Compound Detail

CHEMBL101746

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Cc1nc2cnccc2n1Cc1ccc(S(=O)(=O)N(C)c2cccc(N)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL101746
Phase Preclinical
Structure Type MOL
InChI Key AKVZBOMXDOBEDJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.20
ALogP
6
HBA
1
HBD
94.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O2S
MW 407.50
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 300.0 nM 6.52 Concentration required to inhibit PAF-induced maximum aggregation by 50% 11520209

Literature References

PubMed DOI Target Context # Activities
11520209 10.1021/jm010852p Oryctolagus cuniculus 1
11520209 10.1021/jm010852p Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine