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Compound Detail

CHEMBL362096

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COc1cc2nc(N3CCN(S(=O)(=O)c4ccc(I)cc4)CC3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL362096
Phase Preclinical
Structure Type MOL
InChI Key NCWHXVYHTGMKIB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

555.4
MW (Da)
2.34
ALogP
8
HBA
1
HBD
110.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22IN5O4S
MW 555.40
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.58

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 15000.0 nM 4.82 Inhibition of prostate cancer (PC-3) cell proliferation 15317457

Literature References

PubMed DOI Target Context # Activities
15317457 10.1021/jm049752k PC-3 1

Data from ChEMBL 36 via Core Engine