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Compound Detail

CHEMBL4645216

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O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4645216
Phase Preclinical
Structure Type MOL
InChI Key SSHPNRDLABGEOD-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
8
PK Parameters
15
Publications
0
Known Names

Molecular Properties

501.6
MW (Da)
7.63
ALogP
2
HBA
1
HBD
40.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H26F3NO2
MW 501.55
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.22

Activity Summary

IC50 8 meas. best 7.7
Ki 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P2Y purinoceptor 14
CHEMBL4518
 IC50 7.7 7.426 20.0 5
P2Y purinoceptor 14
CHEMBL1770046
 IC50 7.67 7.67 21.4 1
Unchecked
CHEMBL612545
 Ki 5.64 5.64 2290.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.79 4.79 16400.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Cmax 1794.44 nM Rattus norvegicus
F 100.0 % Rattus norvegicus
T1/2 5.1 hr Rattus norvegicus
T1/2 1.12 hr Mus musculus
T1/2 1.333 hr Rattus norvegicus
T1/2 4.0 hr Homo sapiens
T1/2 3.46 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P2Y purinoceptor 14 IC50 = 20.0 nM 7.7 Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubat... 32787142
P2Y purinoceptor 14 IC50 = 20.0 nM 7.7 Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO ce... 35113556
P2Y purinoceptor 14 IC50 = 21.4 nM 7.67 Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incu... 32787142
P2Y purinoceptor 14 IC50 = 38.1 nM 7.42 Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubat... 32787142
P2Y purinoceptor 14 IC50 = 57.0 nM 7.24 Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubat... 32787142
P2Y purinoceptor 14 IC50 = 84.5 nM 7.07 Inhibition of MRS4174 binding to human P2Y14R expressed in CHO cells pre-incubat... 32787142
Unchecked Ki = 2290.0 nM 5.64 Binding affinity to sigma 2 receptor (unknown origin) 32787142
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 16400.0 nM 4.79 Inhibition of human ERG 32787142
Cytochrome P450 3A4 IC50 = 30000.0 nM 4.52 Inhibition of CYP3A4 (unknown origin) 32787142

Literature References

PubMed DOI Target Context # Activities
32787142 10.1021/acs.jmedchem.0c00745 ADMET 15
32787142 10.1021/acs.jmedchem.0c00745 No relevant target 6
32787142 10.1021/acs.jmedchem.0c00745 P2Y purinoceptor 14 5
35113556 10.1021/acs.jmedchem.1c01964 No relevant target 3
38699796 10.1021/acs.jmedchem.4c00652 No relevant target 3
32787142 10.1021/acs.jmedchem.0c00745 Unchecked 1
32787142 10.1021/acs.jmedchem.0c00745 HepG2 1
32787142 10.1021/acs.jmedchem.0c00745 Mus musculus 1
32787142 10.1021/acs.jmedchem.0c00745 Cytochrome P450 1A2 1
32787142 10.1021/acs.jmedchem.0c00745 Cytochrome P450 2C9 1
32787142 10.1021/acs.jmedchem.0c00745 Cytochrome P450 2C19 1
32787142 10.1021/acs.jmedchem.0c00745 Cytochrome P450 2D6 1
32787142 10.1021/acs.jmedchem.0c00745 Cytochrome P450 3A4 1
32787142 10.1021/acs.jmedchem.0c00745 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35113556 10.1021/acs.jmedchem.1c01964 P2Y purinoceptor 14 1

Data from ChEMBL 36 via Core Engine