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Compound Detail

CHEMBL185950

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O=c1c(-c2ccc(O)cc2)c(SCc2ccncc2)oc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185950
Phase Preclinical
Structure Type MOL
InChI Key BPDKECPLBRDXTH-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
4.56
ALogP
6
HBA
2
HBD
83.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15NO4S
MW 377.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 6.55
Ki 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.55 6.55 279.9 3
Aromatase
CHEMBL1978
 Ki 6.51 6.51 310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 280.0 nM 6.55 Inhibitory concentration against human placental aromatase 15267241
Aromatase IC50 = 280.0 nM 6.55 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 279.9 nM 6.55 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
Aromatase Ki = 310.0 nM 6.51 Apparent Ki against human aromatase 15267241

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