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Compound Detail

CHEMBL10026

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O=C1/C(=C/c2ccncc2)C(c2ccccc2)Oc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10026
Phase Preclinical
Structure Type MOL
InChI Key YQBABXZFWNTIHJ-JXAWBTAJSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
4.48
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15NO2
MW 313.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.02

Activity Summary

IC50 6 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 6.1 6.1 800.0 2
HL-60
CHEMBL383
 IC50 6.05 6.05 900.0 1
NALM-6
CHEMBL614187
 IC50 5.8 5.8 1600.0 1
HUVEC
CHEMBL613979
 IC50 5.24 5.24 5770.0 1
WM-115
CHEMBL1075611
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 800.0 nM 6.1 In vitro inhibition of [1,2,6,7-3H]-androstenedione binding to human placental m... 11909717
Aromatase IC50 = 800.0 nM 6.1 Inhibition of aromatase (unknown origin) 31129450
HL-60 IC50 = 900.0 nM 6.05 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
NALM-6 IC50 = 1600.0 nM 5.8 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
HUVEC IC50 = 5770.0 nM 5.24 Cytotoxicity against HUVEC after 46 hrs by MTT assay 23756061
WM-115 IC50 = 6300.0 nM 5.2 Cytotoxicity against human WM115 cells after 46 hrs by MTT assay 23756061

Literature References

PubMed DOI Target Context # Activities
11909717 10.1016/s0960-894x(02)00072-0 Aromatase 3
23756061 10.1016/j.bmcl.2013.05.044 WM-115 1
23756061 10.1016/j.bmcl.2013.05.044 HUVEC 1
23756061 10.1016/j.bmcl.2013.05.044 No relevant target 1
23756061 10.1016/j.bmcl.2013.05.044 NALM-6 1
23756061 10.1016/j.bmcl.2013.05.044 HL-60 1
31129450 10.1016/j.ejmech.2019.05.023 Aromatase 1

Data from ChEMBL 36 via Core Engine