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Compound Detail

CHEMBL467378

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COc1ccc(-n2c(C)nnc2-c2cnc(-c3ccc(F)cc3C)cn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467378
Phase Preclinical
Structure Type MOL
InChI Key JTBHLQXMGZKKRH-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
11
PK Parameters
20
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.55
ALogP
7
HBA
0
HBD
78.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17FN6O
MW 376.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.85

Activity Summary

Ki 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL2049
 Ki 8.22 8.22 6.0 4
Vasopressin V1a receptor
CHEMBL1889
 Ki 6.41 6.41 388.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 50.0 mL.min-1.kg-1 Rattus norvegicus
CL 48.0 mL.min-1.kg-1 Rattus norvegicus
CL 50.0 mL.min-1.kg-1 Rattus norvegicus
CL 50.0 mL.min-1.kg-1 Rattus norvegicus
F 24.0 % Rattus norvegicus
F 24.0 % Rattus norvegicus
F 24.0 % Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
Vd 4.4 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 6.0 nM 8.22 Antagonist activity at human cloned oxytocin receptor by cell based beta lactama... 18639455
Oxytocin receptor Ki = 6.0 nM 8.22 Antagonist activity at human cloned oxytocin receptor by cell based beta-lactama... 19376698
Oxytocin receptor Ki = 6.0 nM 8.22 Antagonist activity at human cloned oxytocin receptor by cell based beta lactama... 19963374
Oxytocin receptor Ki = 6.0 nM 8.22 Displacement of [3H]-oxytocin from human oxytocin receptor expressed in HEK293-E... 20550119
Vasopressin V1a receptor Ki = 388.0 nM 6.41 Antagonist activity at vasopressin V1a receptor 18639455
Vasopressin V1a receptor Ki = 388.0 nM 6.41 Antagonist activity at human cloned vasopressin V1A receptor by cell based beta-... 19376698
Vasopressin V1a receptor Ki = 388.0 nM 6.41 Antagonist activity at human cloned vasopressin V1a receptor by cell based beta ... 19963374
Vasopressin V1a receptor Ki = 388.0 nM 6.41 Displacement of [3H]vasopressin from human vasopressin V1a receptor expressed in... 20550119

Literature References

PubMed DOI Target Context # Activities
19963374 10.1016/j.bmcl.2009.11.097 Rattus norvegicus 4
18639455 10.1016/j.bmcl.2008.06.098 Rattus norvegicus 4
20550119 10.1021/jm901812z Rattus norvegicus 3
20550119 10.1021/jm901812z No relevant target 2
18639455 10.1016/j.bmcl.2008.06.098 Voltage-gated inwardly rectifying potassium channel KCNH2 1
19376698 10.1016/j.bmcl.2009.03.160 Vasopressin V1a receptor 1
20550119 10.1021/jm901812z Oxytocin receptor 1
19376698 10.1016/j.bmcl.2009.03.160 Unchecked 1
18639455 10.1016/j.bmcl.2008.06.098 Vasopressin V2 receptor 1
18639455 10.1016/j.bmcl.2008.06.098 Cannabinoid receptor 1 1
18639455 10.1016/j.bmcl.2008.06.098 Endothelin receptor type B 1
18639455 10.1016/j.bmcl.2008.06.098 Cannabinoid receptor 2 1
18778939 10.1016/j.bmcl.2008.08.066 Vasopressin V1b receptor 1
18639455 10.1016/j.bmcl.2008.06.098 5-hydroxytryptamine receptor 1A 1
18639455 10.1016/j.bmcl.2008.06.098 Prostaglandin G/H synthase 2 1
18639455 10.1016/j.bmcl.2008.06.098 Endothelin-1 receptor 1
18639455 10.1016/j.bmcl.2008.06.098 Angiotensin-converting enzyme 1
18639455 10.1016/j.bmcl.2008.06.098 No relevant target 1
18639455 10.1016/j.bmcl.2008.06.098 Vasopressin V1a receptor 1
18639455 10.1016/j.bmcl.2008.06.098 Oxytocin receptor 1

Data from ChEMBL 36 via Core Engine