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Compound Detail

CHEMBL90365

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COc1ccc(CNc2nc(N[C@H](CO)CC(C)C)nc3c2ncn3C(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL90365
Phase Preclinical
Structure Type MOL
InChI Key APJPLKQKJZATLB-KRWDZBQOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
3.85
ALogP
8
HBA
3
HBD
97.1
PSA (Ų)
0.47
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 C22H32N6O2
MW 412.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.60

Activity Summary

IC50 1 meas. best 4.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfotransferase 1E1
CHEMBL3052
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfotransferase 1E1 IC50 = 60000.0 nM 4.22 Inhibition of estrogen sulfotransferase (EST) in TLC radiolabel transfer assay 11495578

Literature References

PubMed DOI Target Context # Activities
11495578 10.1021/jm010171u Sulfotransferase 1E1 1

Data from ChEMBL 36 via Core Engine