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Compound Detail

CHEMBL130028

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CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)Nc2ccc(F)cc2)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130028
Phase Preclinical
Structure Type MOL
InChI Key OQAVHGBHFXVEDL-MSOLQXFVSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
2.81
ALogP
5
HBA
3
HBD
113.5
PSA (Ų)
0.32
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 C20H18FN5O2
MW 379.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.49

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 64.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 1400.0 nM 5.85 Vasorelaxant potency determined by inhibition of methoxamine-contracted rat aort... 8254626

Literature References

PubMed DOI Target Context # Activities
8254626 10.1021/jm00076a027 Rattus norvegicus 3
8254626 10.1021/jm00076a027 ADMET 1
8254626 10.1021/jm00076a027 Unchecked 1

Data from ChEMBL 36 via Core Engine