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Compound Detail

CHEMBL58703

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CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2ccccc2)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58703
Phase Preclinical
Structure Type MOL
InChI Key MYOPMNPRQGVXDQ-MSOLQXFVSA-N
1
Targets
7
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
2.67
ALogP
5
HBA
3
HBD
113.5
PSA (Ų)
0.33
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 C20H19N5O2
MW 361.41
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.21

Activity Summary

IC50 7 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.89 5.785 1300.0 6

Pharmacokinetic Data

Parameter Value Units Species
F 70.0 % Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1300.0 nM 5.89 Tested for the vasorelaxant potency in methoxamine contracted rat aorta 7650676
Rattus norvegicus IC50 = 1300.0 nM 5.89 Vasorelaxant potency determined by inhibition of methoxamine-contracted rat aort... 8254626
Rattus norvegicus IC50 = 1400.0 nM 5.85 Vasorelaxant potency was assessed by measurement of inhibition of methoxamine-co... 7783128
Rattus norvegicus IC50 = 1400.0 nM 5.85 Tested for the vasorelaxant potency in methoxamine contracted rat aorta 7650676
Rattus norvegicus IC50 = 1400.0 nM 5.85 Vasorelaxant potency determined by inhibition of methoxamine-contracted rat aort... 8254626
Rattus norvegicus IC50 = 4200.0 nM 5.38 Vasorelaxant potency determined by inhibition of methoxamine-contracted rat aort... 8254626

Literature References

PubMed DOI Target Context # Activities
8254626 10.1021/jm00076a027 Rattus norvegicus 7
7650676 10.1021/jm00017a007 Rattus norvegicus 6
7783128 10.1021/jm00011a016 Rattus norvegicus 2
8568821 10.1021/jm950646f Rattus norvegicus 2
8254626 10.1021/jm00076a027 Unchecked 2
7783128 10.1021/jm00011a016 Unchecked 1
8568821 10.1021/jm950646f Unchecked 1
8254626 10.1021/jm00076a027 ADMET 1

Data from ChEMBL 36 via Core Engine