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Compound Detail

CHEMBL3780944

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Cc1cccc(C)c1NNC(=O)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3780944
Phase Preclinical
Structure Type MOL
InChI Key KXNXKSGWQARISF-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

296.4
MW (Da)
4.36
ALogP
2
HBA
2
HBD
41.1
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O
MW 296.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.40

Activity Summary

EC50 9 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Coxsackievirus B1
CHEMBL612677
 EC50 8.8 8.8 1.6 1
Coxsackievirus B2
CHEMBL613202
 EC50 8.8 8.8 1.6 1
Coxsackievirus B3
CHEMBL613554
 EC50 7.05 7.05 90.0 1
Enterovirus A71
CHEMBL612436
 EC50 6.77 6.575 170.0 2
Influenza A virus
CHEMBL613740
 EC50 6.66 6.66 220.0 1
Coxsackievirus B6
CHEMBL612778
 EC50 6.25 6.25 560.0 1
Coxsackievirus B5
CHEMBL613555
 EC50 5.5 5.5 3190.0 1
Coxsackievirus B4
CHEMBL612320
 EC50 5.25 5.25 5620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Coxsackievirus B1 EC50 = 1.6 nM 8.8 Antiviral activity against Human coxsackievirus B1 infected in african green mon... 26885567
Coxsackievirus B2 EC50 = 1.6 nM 8.8 Antiviral activity against Human coxsackievirus B2 infected in african green mon... 26885567
Coxsackievirus B3 EC50 = 90.0 nM 7.05 Antiviral activity against Human coxsackievirus B3 infected in african green mon... 26885567
Enterovirus A71 EC50 = 170.0 nM 6.77 Antiviral activity against Human enterovirus 71 infected in monkey African green... 26885567
Influenza A virus EC50 = 220.0 nM 6.66 Antiviral activity against influenza A virus H5N1 infected in dog MDCK cells ass... 35212527
Enterovirus A71 EC50 = 420.0 nM 6.38 Antiviral activity against Enterovirus 71 infected in human RD cells after 24 to... 26885567
Coxsackievirus B6 EC50 = 560.0 nM 6.25 Antiviral activity against Human coxsackievirus B6 infected in african green mon... 26885567
Coxsackievirus B5 EC50 = 3190.0 nM 5.5 Antiviral activity against Human coxsackievirus B5 infected in african green mon... 26885567
Coxsackievirus B4 EC50 = 5620.0 nM 5.25 Antiviral activity against Human coxsackievirus B4 infected in african green mon... 26885567

Literature References

PubMed DOI Target Context # Activities
26885567 10.1021/acs.jmedchem.5b01803 Enterovirus A71 2
26885567 10.1021/acs.jmedchem.5b01803 Unchecked 2
26885567 10.1021/acs.jmedchem.5b01803 RD 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B3 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B4 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B5 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B6 1
26885567 10.1021/acs.jmedchem.5b01803 Vero 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B1 1
26885567 10.1021/acs.jmedchem.5b01803 Coxsackievirus B2 1
35212527 10.1021/acs.jmedchem.1c01257 Influenza A virus 1
35212527 10.1021/acs.jmedchem.1c01257 MDCK 1
35212527 10.1021/acs.jmedchem.1c01257 ADMET 1

Data from ChEMBL 36 via Core Engine