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Compound Detail

CHEMBL3392935

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C[C@H](N)C12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3392935
Phase Preclinical
Structure Type MOL
InChI Key UBCHPRBFMUDMNC-JKJWBTBISA-N
5
Targets
12
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

179.3
MW (Da)
2.55
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H21N
MW 179.31
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.19

Activity Summary

IC50 7 meas. best 7.7
Kd 3 meas. best 6.47
EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Influenza A virus
CHEMBL613740
 EC50 7.7 7.46 20.0 2
Influenza A virus
CHEMBL613740
 IC50 7.7 7.46 20.0 2
Matrix protein 2
CHEMBL1932894
 Kd 6.47 6.47 340.0 1
Matrix protein 2
CHEMBL2052
 Kd 6.47 5.94 340.0 2
Plasmodium falciparum
CHEMBL364
 IC50 6.01 6.01 970.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 4.86 4.86 13830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Influenza A virus EC50 = 20.0 nM 7.7 Antiviral activity against Influenza A virus A/WSN/33 H1N1 harboring N31S mutant... 29541360
Influenza A virus IC50 = 20.0 nM 7.7 Antiviral activity against amantadine-sensitive influenza A virus A/WSN/33-M2-N3... 28217261
Influenza A virus EC50 = 60.0 nM 7.22 Antiviral activity against Influenza A virus A/Udorn/72 H3N2 infected in MDCK ce... 29541360
Influenza A virus IC50 = 60.0 nM 7.22 Antiviral activity against amantadine-sensitive influenza A virus A/Udorn/72 (H3... 28217261
Matrix protein 2 Kd = 340.0 nM 6.47 Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel by ... 29541360
Matrix protein 2 Kd = 340.0 nM 6.47 Binding affinity to C-terminal amidated influenza A virus A/Udorn/72 (H3N2) M2 t... 28217261
Plasmodium falciparum IC50 = 970.0 nM 6.01 DNDI: Malaria in Vitro, 72 hour -
Matrix protein 2 Kd = 3900.0 nM 5.41 Binding affinity to Influenza A virus A/Udorn/72 wild-type M2 proton channel exp... 29541360
Trypanosoma brucei rhodesiense IC50 = 13830.0 nM 4.86 DNDI: HAT in Vitro, 72 hour -

Literature References

PubMed DOI Target Context # Activities
29541360 10.1021/acsmedchemlett.7b00458 Matrix protein 2 10
28217261 10.1021/acsmedchemlett.6b00311 Matrix protein 2 6
29541360 10.1021/acsmedchemlett.7b00458 Influenza A virus 5
- 10.6019/CHEMBL3392926 NON-PROTEIN TARGET 2
- 10.6019/CHEMBL3392926 Leishmania donovani 2
28217261 10.1021/acsmedchemlett.6b00311 Unchecked 2
28217261 10.1021/acsmedchemlett.6b00311 Influenza A virus 2
- 10.6019/CHEMBL3392926 Plasmodium falciparum 1
- 10.6019/CHEMBL3392926 Trypanosoma cruzi 1
- 10.6019/CHEMBL3392926 Trypanosoma brucei rhodesiense 1
29541360 10.1021/acsmedchemlett.7b00458 MDCK 1

Data from ChEMBL 36 via Core Engine