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Compound Detail

CHEMBL437731

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O=c1cc(Cn2ccnc2)c2ccc(Oc3ccccc3)cc2o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL437731
Phase Preclinical
Structure Type MOL
InChI Key FUYHNARLSZKQAR-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
3.83
ALogP
5
HBA
0
HBD
57.3
PSA (Ų)
0.54
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 C19H14N2O3
MW 318.33
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.93

Activity Summary

IC50 10 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.33 7.295 47.0 8
Cytochrome P450 11B1, mitochondrial
CHEMBL1908
 IC50 6.03 6.03 933.0 1
Cytochrome P450 11B2, mitochondrial
CHEMBL2722
 IC50 5.66 5.66 2190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 47.0 nM 7.33 Inhibition of human placental microsomal CYP19 using [1beta-3H]androstenedione s... 25462231
Aromatase IC50 = 51.0 nM 7.29 Inhibition of human placental microsome CYP19 15615528
Aromatase IC50 = 51.29 nM 7.29 Inhibition of human placental microsome CYP19 15615528
Aromatase IC50 = 51.0 nM 7.29 Inhibition of human aromatase-mediated conversion of [1beta3H]androstenedione to... 19072235
Aromatase IC50 = 51.0 nM 7.29 Inhibition of human placental microsome CYP19 using [1beta-3H] androstenedione a... 21341743
Aromatase IC50 = 51.0 nM 7.29 Inhibition of human placental aromatase in presence of [1beta,2beta-3H] testoste... 26301554
Aromatase IC50 = 51.0 nM 7.29 Inhibition of human placental microsomal aromatase using testosterone as substra... 27155469
Aromatase IC50 = 51.29 nM 7.29 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580
Cytochrome P450 11B1, mitochondrial IC50 = 933.0 nM 6.03 Inhibition of human CYP11B1 expressed in hamster V79MZh11B1 cells using [1,2-3H]... 25462231
Cytochrome P450 11B2, mitochondrial IC50 = 2190.0 nM 5.66 Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]... 25462231

Literature References

PubMed DOI Target Context # Activities
15615528 10.1021/jm049535j Aromatase 2
27155469 10.1016/j.ejmech.2016.03.087 Aromatase 2
15615528 10.1021/jm049535j Steroid 17-alpha-hydroxylase/17,20 lyase 1
19072235 10.1021/jm800945c Aromatase 1
21341743 10.1021/jm101120u Aromatase 1
21341743 10.1021/jm101120u Steroid 17-alpha-hydroxylase/17,20 lyase 1
25462231 10.1016/j.ejmech.2014.10.021 Steroid 17-alpha-hydroxylase/17,20 lyase 1
25462231 10.1016/j.ejmech.2014.10.021 Aromatase 1
25462231 10.1016/j.ejmech.2014.10.021 Cytochrome P450 11B1, mitochondrial 1
25462231 10.1016/j.ejmech.2014.10.021 Cytochrome P450 11B2, mitochondrial 1
26301554 10.1016/j.ejmech.2015.08.010 Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine