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Compound Detail

CHEMBL5093896

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CN1CCC[C@H]1COc1nc(N2CC3CC2CN3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093896
Phase Preclinical
Structure Type MOL
InChI Key DGJAQDHRCWSSCH-XBMUEBEBSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.71
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29FN6O2
MW 500.58
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 6.19
Kd 1 meas. best 7.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.02 7.02 96.0 1
Unchecked
CHEMBL612545
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 96.0 nM 7.02 Binding affinity to human AviTEV6His-tagged KRAS isoform 4B G12D mutant (1 to 16... 34889605
Unchecked IC50 = 650.0 nM 6.19 Inhibition of human C-terminal Avi biotinylated tagged KRAS isoform 4B G12D muta... 34889605

Literature References

PubMed DOI Target Context # Activities
34889605 10.1021/acs.jmedchem.1c01688 Unchecked 2

Data from ChEMBL 36 via Core Engine