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Compound Detail

CHEMBL187068

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COc1ccc(-c2c(SCc3ccncc3)oc3cc(O)ccc3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187068
Phase Preclinical
Structure Type MOL
InChI Key GMFZBGAQKAVZSP-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.86
ALogP
6
HBA
1
HBD
72.6
PSA (Ų)
0.49
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 C22H17NO4S
MW 391.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.16

Activity Summary

IC50 2 meas. best 6.66
Ki 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.66 6.66 219.8 2
Aromatase
CHEMBL1978
 Ki 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 220.0 nM 6.66 Inhibitory concentration against human placental aromatase 15267241
Aromatase IC50 = 219.79 nM 6.66 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
Aromatase Ki = 260.0 nM 6.58 Apparent Ki against human aromatase 15267241

Literature References

PubMed DOI Target Context # Activities
15267241 10.1021/jm0306024 Aromatase 5
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine