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Compound Detail

CHEMBL3972086

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Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3972086
Phase Preclinical
Structure Type MOL
InChI Key GOMFFTZBKYVUOE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
14
PK Parameters
15
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
5.16
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.43
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H19FN4O
MW 410.45
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -1.04

Activity Summary

IC50 2 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255164
 IC50 9.3 9.3 0.5 1
Protein smoothened
CHEMBL6080
 IC50 7.15 7.15 71.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 13534.0 ng.hr.mL-1 Mus musculus
AUC 5462.0 ng.hr.mL-1 Mus musculus
CL 24.0 mL.min-1.kg-1 Rattus norvegicus
CL 57.0 mL.min-1.kg-1 Homo sapiens
CL 109.0 mL.min-1.kg-1 Mus musculus
CL 6.1 mL.min-1.kg-1 Mus musculus
Cmax 12513.1 nM Mus musculus
F 49.0 % Mus musculus
T1/2 0.5167 hr Homo sapiens
T1/2 1.333 hr Rattus norvegicus
T1/2 0.9167 hr Mus musculus
T1/2 2.1 hr Mus musculus
T1/2 1.1 hr Mus musculus
Tmax 0.5 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 = 0.5 nM 9.3 Inhibition of porcupine in mouse L Wnt3A cells co-cultured with HEK293 cells aft... 27692509
Protein smoothened IC50 = 71.0 nM 7.15 Inhibition of smo-mediated hedgehog signaling pathway in mouse NIH3T3 cells expr... 29499483

Literature References

PubMed DOI Target Context # Activities
29499483 10.1016/j.ejmech.2018.02.034 Mus musculus 27
27692509 10.1016/j.bmc.2016.09.041 ADMET 8
29499483 10.1016/j.ejmech.2018.02.034 Protein-serine O-palmitoleoyltransferase porcupine 6
29499483 10.1016/j.ejmech.2018.02.034 Protein smoothened 5
27692509 10.1016/j.bmc.2016.09.041 Protein-serine O-palmitoleoyltransferase porcupine 2
27692509 10.1016/j.bmc.2016.09.041 NON-PROTEIN TARGET 1
27692509 10.1016/j.bmc.2016.09.041 Cytochrome P450 3A4 1
27692509 10.1016/j.bmc.2016.09.041 Cytochrome P450 2D6 1
27692509 10.1016/j.bmc.2016.09.041 Cytochrome P450 1A2 1
27692509 10.1016/j.bmc.2016.09.041 Cytochrome P450 2C9 1
27692509 10.1016/j.bmc.2016.09.041 Cytochrome P450 2C19 1
29499483 10.1016/j.ejmech.2018.02.034 HEK-293T 1
29499483 10.1016/j.ejmech.2018.02.034 GES1 1
29499483 10.1016/j.ejmech.2018.02.034 Astrocyte 1
29499483 10.1016/j.ejmech.2018.02.034 ADMET 1

Data from ChEMBL 36 via Core Engine