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Compound Detail

CHEMBL3290352

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COc1cnc2ccc(=O)n(CCN3CC[C@@H](NCc4cnc(C)c(C#N)c4)[C@@H](OC)C3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3290352
Phase Preclinical
Structure Type MOL
InChI Key OHIOJSPSCYOMGV-VWNXMTODSA-N
0
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
1.86
ALogP
9
HBA
1
HBD
105.3
PSA (Ų)
0.54
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 C25H30N6O3
MW 462.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.93

Activity Summary

IC50 1 meas.

Pharmacokinetic Data

Parameter Value Units Species
CL 54.0 mL.min-1.kg-1 Rattus norvegicus
F 73.0 % Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
24809953 10.1021/jm500432n Caco-2 2
24809953 10.1021/jm500432n Rattus norvegicus 2
24809953 10.1021/jm500432n Mycobacterium tuberculosis 1
24809953 10.1021/jm500432n No relevant target 1
24809953 10.1021/jm500432n Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine