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Compound Detail

CHEMBL3623893

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Cc1cc(-c2ccc(SCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623893
Phase Preclinical
Structure Type MOL
InChI Key OGSRYQZSSXXEKO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.64
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N5OS
MW 413.51
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.71

Activity Summary

IC50 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255163
 IC50 9.28 9.28 0.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 263.0 mL.min-1.kg-1 Homo sapiens
CL 1790.0 mL.min-1.kg-1 Mus musculus
T1/2 0.1133 hr Homo sapiens
T1/2 0.05667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein-serine O-palmitoleoyltransferase porcupine IC50 = 0.53 nM 9.28 Inhibition of porcupine (unknown origin) expressed in mouse L Wnt3A cells co-cul... 26455655

Literature References

PubMed DOI Target Context # Activities
26455655 10.1016/j.bmc.2015.09.048 No relevant target 3
26455655 10.1016/j.bmc.2015.09.048 Plasma 3
26455655 10.1016/j.bmc.2015.09.048 Liver microsome 2
26455655 10.1016/j.bmc.2015.09.048 Liver 2
26455655 10.1016/j.bmc.2015.09.048 Protein-serine O-palmitoleoyltransferase porcupine 1
26455655 10.1016/j.bmc.2015.09.048 Cytochrome P450 3A4 1
26455655 10.1016/j.bmc.2015.09.048 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine