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Compound Detail

CHEMBL10072

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

Basic Information

ChEMBL ID CHEMBL10072
Phase Preclinical
Structure Type MOL
InChI Key YQBABXZFWNTIHJ-NBVRZTHBSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
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 5 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NALM-6
CHEMBL614187
 IC50 6.16 6.16 700.0 1
HL-60
CHEMBL383
 IC50 5.96 5.96 1100.0 1
Aromatase
CHEMBL1978
 IC50 5.48 5.48 3300.0 1
WM-115
CHEMBL1075611
 IC50 5.34 5.34 4600.0 1
HUVEC
CHEMBL613979
 IC50 5.27 5.27 5410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NALM-6 IC50 = 700.0 nM 6.16 Cytotoxicity against human NALM6 cells after 46 hrs by MTT assay 23756061
HL-60 IC50 = 1100.0 nM 5.96 Cytotoxicity against human HL60 cells after 46 hrs by MTT assay 23756061
Aromatase IC50 = 3300.0 nM 5.48 In vitro inhibition of [1,2,6,7-3H]-androstenedione binding to human placental m... 11909717
WM-115 IC50 = 4600.0 nM 5.34 Cytotoxicity against human WM115 cells after 46 hrs by MTT assay 23756061
HUVEC IC50 = 5410.0 nM 5.27 Cytotoxicity against HUVEC after 46 hrs by MTT assay 23756061

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
11909717 10.1016/s0960-894x(02)00072-0 Aromatase 3
30523084 10.1126/science.aat9446 HepG2-CD81 2
23756061 10.1016/j.bmcl.2013.05.044 HUVEC 1
23756061 10.1016/j.bmcl.2013.05.044 WM-115 1
23756061 10.1016/j.bmcl.2013.05.044 No relevant target 1
23756061 10.1016/j.bmcl.2013.05.044 HL-60 1
23756061 10.1016/j.bmcl.2013.05.044 NALM-6 1

Data from ChEMBL 36 via Core Engine