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Compound Detail

CHEMBL135606

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O=[N+]([O-])c1ccc(C(c2ccc([N+](=O)[O-])cc2)n2ccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL135606
Phase Preclinical
Structure Type MOL
InChI Key YDEDTTNPPLIECO-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

324.3
MW (Da)
3.34
ALogP
6
HBA
0
HBD
104.1
PSA (Ų)
0.53
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 C16H12N4O4
MW 324.30
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.99

Activity Summary

EC50 1 meas. best 7.4
IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.4 7.4 40.0 1
Aromatase
CHEMBL3859
 EC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase EC50 = 40.0 nM 7.4 In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization... 2296032
Aromatase IC50 = 39.99 nM 7.4 Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins fo... 28622580

Literature References

PubMed DOI Target Context # Activities
2296032 10.1021/jm00163a065 Aromatase 1
28622580 10.1016/j.ejmech.2017.05.041 Aromatase 1

Data from ChEMBL 36 via Core Engine