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Compound Detail

CHEMBL4168549

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COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C13C2C(C(=O)Nc1ccccc1)=C(C)N3NC(=O)Nc1ccccc1)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168549
Phase Preclinical
Structure Type MOL
InChI Key HTJDMGORAUKYCA-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

645.7
MW (Da)
5.71
ALogP
8
HBA
3
HBD
113.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H35N5O6
MW 645.72
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -0.06

Activity Summary

EC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
30196978 10.1016/j.bmc.2018.08.038 NCTC-2544 3
30196978 10.1016/j.bmc.2018.08.038 No relevant target 1
30196978 10.1016/j.bmc.2018.08.038 DNA 1

Data from ChEMBL 36 via Core Engine