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Compound Detail

CHEMBL4532746

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COC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(C)c4)c(C)c3)nc2)CC1

Basic Information

ChEMBL ID CHEMBL4532746
Phase Preclinical
Structure Type MOL
InChI Key VCHHZXZFRONTDH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

460.5
MW (Da)
3.23
ALogP
7
HBA
1
HBD
100.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O3
MW 460.54
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.53

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein Wnt-3a
CHEMBL1255137
IC50 10.0 10.0 0.1 1
Protein-serine O-palmitoleoyltransferase porcupine
CHEMBL1255164
IC50 10.0 10.0 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
27437076 10.1021/acsmedchemlett.6b00038 No relevant target 1
27437076 10.1021/acsmedchemlett.6b00038 Protein-serine O-palmitoleoyltransferase porcupine 1

Data from ChEMBL 36 via Core Engine