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Compound Detail

CHEMBL5076492

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CC1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)CCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076492
Phase Preclinical
Structure Type MOL
InChI Key RVQNLENBHFWBFQ-NNBQYGFHSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
3.96
ALogP
8
HBA
2
HBD
86.6
PSA (Ų)
0.42
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 C28H31FN6O2
MW 502.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.25

Activity Summary

IC50 1 meas. best 5.68
Kd 1 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 6.42 6.42 380.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 380.0 nM 6.42 Binding affinity to human AviTEV6His-tagged KRAS isoform 4B G12D mutant (1 to 16... 34889605
Unchecked IC50 = 2100.0 nM 5.68 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