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Compound Detail

CHEMBL361653

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

Basic Information

ChEMBL ID CHEMBL361653
Phase Preclinical
Structure Type MOL
InChI Key SXRYBTCTRUEJJT-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
5.16
ALogP
6
HBA
0
HBD
61.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19NO4S
MW 405.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.39

Activity Summary

IC50 3 meas. best 5.51
Ki 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 Ki 5.77 5.77 1690.0 1
Aromatase
CHEMBL1978
 IC50 5.51 5.51 3097.4 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase Ki = 1690.0 nM 5.77 Apparent Ki against human aromatase 15267241
Aromatase IC50 = 3100.0 nM 5.51 Inhibitory concentration against human placental aromatase 15267241
Aromatase IC50 = 3100.0 nM 5.51 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 3097.42 nM 5.51 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580

Literature References

PubMed DOI Target Context # Activities
15267241 10.1021/jm0306024 Aromatase 5
19072235 10.1021/jm800945c Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine