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Compound Detail

CHEMBL5080039

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[2H]C([2H])([2H])c1nnn(C)c1-c1cc2c(cn1)c1ncc(C(C)(C)O)cc1n2[C@H](c1ccccc1)C1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5080039
Phase Preclinical
Structure Type MOL
InChI Key GUESIHAGQSIQQN-MLBVKCQFSA-N
Parent Compound CHEMBL5095713
Active Moiety CHEMBL5095713
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names

Molecular Properties

496.6
MW (Da)
4.93
ALogP
8
HBA
1
HBD
90.9
PSA (Ų)
0.37
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 C29H32N6O2
MW 499.63
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.61

Activity Summary

IC50 2 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myc proto-oncogene protein
CHEMBL1250348
 IC50 8.16 8.16 6.9 1
Unchecked
CHEMBL612545
 IC50 7.66 7.66 22.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.533 hr Macaca
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Canis lupus familiaris
T1/2 0.7667 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myc proto-oncogene protein IC50 = 6.9 nM 8.16 Inhibition of c-MYC (unknown origin) 34560263
Unchecked IC50 = 22.0 nM 7.66 Antiproliferative activity against human JJN-3R cells assessed as reduction in c... 34560263

Literature References

PubMed DOI Target Context # Activities
34560263 10.1016/j.bmcl.2021.128376 ADMET 5
34560263 10.1016/j.bmcl.2021.128376 Unchecked 1
34560263 10.1016/j.bmcl.2021.128376 Myc proto-oncogene protein 1

Data from ChEMBL 36 via Core Engine