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Compound Detail

CHEMBL5564326

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CC(C)(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5564326
Phase Preclinical
Structure Type MOL
InChI Key QYQMLDDUJHNMAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.31
ALogP
5
HBA
2
HBD
85.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N6
MW 306.37
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.88

Activity Summary

Ki 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 6500.0 nM 5.19 Inhibition of N-terminal GST-tagged recombinant human MKK3 S198E/T193E mutant ex... 38157838

Literature References

PubMed DOI Target Context # Activities
38157838 10.1016/j.bmc.2023.117561 Unchecked 2

Data from ChEMBL 36 via Core Engine