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Compound Detail

CHEMBL3717363

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O=c1nc(OC[C@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3717363
Phase Preclinical
Structure Type MOL
InChI Key IRBAWVGZNJIROV-GOSISDBHSA-N
6
Targets
9
Activities
1
Assay Types
12
PK Parameters
10
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.02
ALogP
6
HBA
0
HBD
62.6
PSA (Ų)
0.77
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 C22H22N2O4
MW 378.43
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.43

Activity Summary

IC50 9 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 84
CHEMBL3714079
 IC50 11.0 8.33 0.0 3
Unchecked
CHEMBL612545
 IC50 7.29 7.055 51.0 2
Neutrophil
CHEMBL613710
 IC50 6.96 6.96 111.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.73 5.73 1850.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.74 4.74 18200.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.5 4.5 31600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 98.33 mL.min-1.kg-1 Mus musculus
CL 16.03 mL.min-1.kg-1 Homo sapiens
CL 72.83 mL.min-1.kg-1 Mus musculus
CL 21.33 mL.min-1.kg-1 Homo sapiens
CL 82.83 mL.min-1.kg-1 Rattus norvegicus
CL 52.67 mL.min-1.kg-1 Canis lupus familiaris
CL 35.33 mL.min-1.kg-1 Rattus norvegicus
CL 32.0 mL.min-1.kg-1 Canis lupus familiaris
T1/2 3.333 hr Mus musculus
T1/2 3.133 hr Rattus norvegicus
T1/2 2.517 hr Canis lupus familiaris
T1/2 3.333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 84 IC50 = 0.01 nM 11.0 Antagonist activity against GPR84 in human buffy coat neutrophils assessed as re... -
Unchecked IC50 = 51.0 nM 7.29 Inhibition of embelin-induced migration of human neutrophils preincubated for 30... 32902984
G-protein coupled receptor 84 IC50 = 101.0 nM 7.0 Antagonist activity against GPR84 (unknown origin) expressed in cell membranes i... -
G-protein coupled receptor 84 IC50 = 102.0 nM 6.99 Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T c... 32902984
Neutrophil IC50 = 111.0 nM 6.96 Inhibition of dog neutrophil cell migration 32902984
Unchecked IC50 = 153.0 nM 6.82 Inhibition of embelin-induced migration of rat neutrophils preincubated for 30 m... 32902984
Cytochrome P450 2D6 IC50 = 1850.0 nM 5.73 Inhibition of CYP2D6 in human liver microsomes using probe substrate and in pres... 32902984
Cytochrome P450 2C19 IC50 = 18200.0 nM 4.74 Inhibition of CYP2C19 in human liver microsomes using probe substrate and in pre... 32902984
Cytochrome P450 2C9 IC50 = 31600.0 nM 4.5 Inhibition of CYP2C9 in human liver microsomes using probe substrate and in pres... 32902984

Literature References

PubMed DOI Target Context # Activities
32902984 10.1021/acs.jmedchem.0c00272 ADMET 18
32902984 10.1021/acs.jmedchem.0c00272 No relevant target 4
32902984 10.1021/acs.jmedchem.0c00272 Cytochrome P450 3A4 2
32902984 10.1021/acs.jmedchem.0c00272 Unchecked 2
32902984 10.1021/acs.jmedchem.0c00272 Cytochrome P450 2D6 1
32902984 10.1021/acs.jmedchem.0c00272 Cytochrome P450 2C9 1
32902984 10.1021/acs.jmedchem.0c00272 Cytochrome P450 2C19 1
32902984 10.1021/acs.jmedchem.0c00272 Cytochrome P450 1A2 1
32902984 10.1021/acs.jmedchem.0c00272 G-protein coupled receptor 84 1
32902984 10.1021/acs.jmedchem.0c00272 Neutrophil 1

Data from ChEMBL 36 via Core Engine