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Compound Detail

CHEMBL4862195

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COc1cc(OC)cc(-c2cncc(-c3nc4cc(C)ccc4[nH]3)c2N2CCC(N)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862195
Phase Preclinical
Structure Type MOL
InChI Key SEJXOCKJSJRSPQ-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
12
PK Parameters
4
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.55
ALogP
6
HBA
2
HBD
89.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N5O2
MW 443.55
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.78

Activity Summary

EC50 1 meas. best 10.32
IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 2
CHEMBL1804
 EC50 10.32 10.32 0.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.07 5.07 8600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 686.0 ng.hr.mL-1 Rattus norvegicus
AUC 291.0 ng.hr.mL-1 Rattus norvegicus
AUC 291.0 ng.hr.mL-1 Rattus norvegicus
CL 25.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 127.61 nM Rattus norvegicus
F 42.0 % Rattus norvegicus
T1/2 5.8 hr Rattus norvegicus
T1/2 6.5 hr Rattus norvegicus
T1/2 200.0 hr Rattus norvegicus
T1/2 6.5 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 2 EC50 = 0.048 nM 10.32 Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition... 34626901
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 8600.0 nM 5.07 Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV ... 34626901

Literature References

PubMed DOI Target Context # Activities
34626901 10.1016/j.bmc.2021.116424 ADMET 14
34626901 10.1016/j.bmc.2021.116424 Somatostatin receptor type 2 1
34626901 10.1016/j.bmc.2021.116424 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34626901 10.1016/j.bmc.2021.116424 Unchecked 1

Data from ChEMBL 36 via Core Engine