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Compound Detail

CHEMBL1683848

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C[C@H](Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1683848
Phase Preclinical
Structure Type MOL
InChI Key LOGWGZNWEWFTJV-HNNXBMFYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.21
ALogP
5
HBA
2
HBD
53.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5
MW 333.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.34

Activity Summary

IC50 9 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SARS-CoV
CHEMBL4303836
 IC50 6.02 6.02 946.0 1
Middle East respiratory syndrome-related coronavirus
CHEMBL4296578
 IC50 5.63 5.63 2348.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 5.49 5.145 3273.0 2
HT-29
CHEMBL384
 IC50 5.39 5.39 4100.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.29 5.29 5140.0 1
DU-145
CHEMBL613508
 IC50 4.9 4.9 12610.0 1
A549
CHEMBL392
 IC50 4.88 4.88 13260.0 1
SK-OV-3
CHEMBL614925
 IC50 4.84 4.84 14590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SARS-CoV IC50 = 946.0 nM 6.02 Antiviral activity against pseudovirus SARS-CoV-1 spike glycoprotein infected hu... 34394844
Middle East respiratory syndrome-related coronavirus IC50 = 2348.0 nM 5.63 Antiviral activity against pseudovirus MERS-CoV spike glycoprotein infected huma... 34394844
SARS-CoV-2 IC50 = 3273.0 nM 5.49 Antiviral activity against pseudovirus SARS-CoV-2 spike glycoprotein infected hu... 34394844
HT-29 IC50 = 4100.0 nM 5.39 Anticancer activity against human HT-29 cells by MTT assay 21306907
SK-MEL-2 IC50 = 5140.0 nM 5.29 Anticancer activity against human SK-MEL-2 cells by MTT assay 21306907
DU-145 IC50 = 12610.0 nM 4.9 Anticancer activity against human DU145 cells by MTT assay 21306907
A549 IC50 = 13260.0 nM 4.88 Anticancer activity against human A549 cells by MTT assay 21306907
SK-OV-3 IC50 = 14590.0 nM 4.84 Anticancer activity against human SKOV3 cells by MTT assay 21306907
SARS-CoV-2 IC50 = 15850.0 nM 4.8 Antiviral activity against pseudovirus SARS-CoV-2 spike protein infected in HEK2... 34394844

Literature References

PubMed DOI Target Context # Activities
34394844 10.1021/acsmedchemlett.1c00263 SARS-CoV-2 5
21306907 10.1016/j.bmc.2011.01.023 A549 2
21306907 10.1016/j.bmc.2011.01.023 DU-145 2
21306907 10.1016/j.bmc.2011.01.023 HT-29 2
21306907 10.1016/j.bmc.2011.01.023 SK-MEL-2 2
21306907 10.1016/j.bmc.2011.01.023 SK-OV-3 2
34394844 10.1021/acsmedchemlett.1c00263 Vesicular stomatitis virus 2
34394844 10.1021/acsmedchemlett.1c00263 HEK293 2
34394844 10.1021/acsmedchemlett.1c00263 Vero C1008 2
34394844 10.1021/acsmedchemlett.1c00263 SARS-CoV 1
34394844 10.1021/acsmedchemlett.1c00263 Middle East respiratory syndrome-related coronavirus 1
34394844 10.1021/acsmedchemlett.1c00263 Huh-7 1

Data from ChEMBL 36 via Core Engine