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Compound Detail

CHEMBL4870834

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Cc1cc(C(=O)Nc2cncc(-c3cc(Cl)cc(Cl)c3)c2N2CCC(N)CC2)n(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870834
Phase Preclinical
Structure Type MOL
InChI Key NTRKYUHADCVHCH-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
9
PK Parameters
4
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
4.28
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24Cl2N6O
MW 459.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.45

Activity Summary

EC50 1 meas. best 10.39
IC50 1 meas. best 5.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Somatostatin receptor type 2
CHEMBL1804
 EC50 10.39 10.39 0.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.31 5.31 4900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 264.0 ng.hr.mL-1 Rattus norvegicus
AUC 271.0 ng.hr.mL-1 Rattus norvegicus
CL 60.7 mL.min-1.kg-1 Rattus norvegicus
Cmax 69.88 nM Rattus norvegicus
F 35.5 % Rattus norvegicus
T1/2 6.1 hr Rattus norvegicus
T1/2 5.6 hr Rattus norvegicus
T1/2 200.0 hr Rattus norvegicus
Tmax 2.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Somatostatin receptor type 2 EC50 = 0.041 nM 10.39 Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition... 34626901
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4900.0 nM 5.31 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 11
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