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Compound Detail

CHEMBL5394700

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COc1ncc(C(=O)N2CCN(C(=O)/C=C/c3ccc4c(c3)OC(F)(F)O4)CC2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5394700
Phase Preclinical
Structure Type MOL
InChI Key VLODLHKKDGGSJO-HWKANZROSA-N
5
Targets
5
Activities
1
Assay Types
24
PK Parameters
16
Publications
0
Known Names

Molecular Properties

432.4
MW (Da)
1.80
ALogP
7
HBA
0
HBD
94.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F2N4O5
MW 432.38
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

IC50 5 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.42 8.42 3.8 1
U-937
CHEMBL612794
 IC50 8.26 8.26 5.5 1
G-protein coupled receptor 183
CHEMBL3259470
 IC50 7.5 7.5 31.3 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 5.68 5.68 2100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.1 5.1 7900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4186.0 ng.hr.mL-1 Mus musculus
AUC 49654.0 ng.hr.mL-1 Mus musculus
CL 3.98 mL.min-1.kg-1 Mus musculus
Cmax 1924.23 nM Mus musculus
Cmax 13633.84 nM Mus musculus
Cmax 2030.62 nM Mus musculus
F 119.0 % Mus musculus
F 100.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
Fu 0.216 - Homo sapiens
Fu 0.22 - Mus musculus
Fu 0.092 - Rattus norvegicus
Fu 0.244 - Canis lupus familiaris
Fu 0.293 - Macaca mulatta
T1/2 2.97 hr Mus musculus
T1/2 2.46 hr Mus musculus
T1/2 3.107 hr Homo sapiens
T1/2 3.107 hr Mus musculus
T1/2 3.107 hr Rattus norvegicus
T1/2 3.107 hr Canis lupus familiaris
T1/2 3.107 hr Macaca mulatta
T1/2 - hr Homo sapiens
T1/2 22.25 hr Mus musculus
Tmax 1.33 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.8 nM 8.42 Inhibition of cell migration in human Th17 cells assessed as inhibition of 7alph... 38047891
U-937 IC50 = 5.5 nM 8.26 Inhibition of cell migration in human U-937 cells assessed as inhibition of 7alp... 38047891
G-protein coupled receptor 183 IC50 = 31.3 nM 7.5 Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5... 38047891
Amine oxidase [flavin-containing] B IC50 = 2100.0 nM 5.68 Inhibition of MAO-B (unknown origin) 38047891
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 7900.0 nM 5.1 Inhibition of human ERG stably expressed in HEK293 cells by whole cell voltage c... 38047891

Literature References

PubMed DOI Target Context # Activities
38047891 10.1021/acs.jmedchem.3c01364 ADMET 29
38047891 10.1021/acs.jmedchem.3c01364 Mus musculus 29
38047891 10.1021/acs.jmedchem.3c01364 No relevant target 5
38047891 10.1021/acs.jmedchem.3c01364 Unchecked 3
38047891 10.1021/acs.jmedchem.3c01364 G-protein coupled receptor 183 2
38047891 10.1021/acs.jmedchem.3c01364 Voltage-gated inwardly rectifying potassium channel KCNH2 1
38047891 10.1021/acs.jmedchem.3c01364 U-937 1
38047891 10.1021/acs.jmedchem.3c01364 Cytochrome P450 3A4 1
38047891 10.1021/acs.jmedchem.3c01364 Cytochrome P450 1A2 1
38047891 10.1021/acs.jmedchem.3c01364 Cytochrome P450 2B6 1
38047891 10.1021/acs.jmedchem.3c01364 Cytochrome P450 2C9 1
38047891 10.1021/acs.jmedchem.3c01364 Cytochrome P450 2D6 1
38047891 10.1021/acs.jmedchem.3c01364 Cytochrome P450 2C8 1
38047891 10.1021/acs.jmedchem.3c01364 Cytochrome P450 2C19 1
38047891 10.1021/acs.jmedchem.3c01364 Hepatocyte 1
38047891 10.1021/acs.jmedchem.3c01364 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine