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Compound Detail

CHEMBL3622170

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COc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1

Basic Information

ChEMBL ID CHEMBL3622170
Phase Preclinical
Structure Type MOL
InChI Key YZCIZVFQKAHBPW-FXAWDEMLSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.10
ALogP
7
HBA
0
HBD
81.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28FN3O4S
MW 449.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.09

Activity Summary

EC50 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glucose-dependent insulinotropic receptor
CHEMBL5263
EC50 8.85 8.85 1.4 1
Glucose-dependent insulinotropic receptor
CHEMBL5652
EC50 8.35 8.35 4.5 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
26288697 10.1021/acsmedchemlett.5b00207 Glucose-dependent insulinotropic receptor 4
26288697 10.1021/acsmedchemlett.5b00207 No relevant target 2
26288697 10.1021/acsmedchemlett.5b00207 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine