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Compound Detail

CHEMBL5555430

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C=CC(=O)N1CC2(CCN(c3nc(OC4CCN(C)CC4)nc4c(OCC)c(-c5c(C)ccc6[nH]ncc56)c(C=C)cc34)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5555430
Phase Preclinical
Structure Type MOL
InChI Key RTGLLUBINICLSG-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

621.8
MW (Da)
5.61
ALogP
8
HBA
1
HBD
99.7
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H43N7O3
MW 621.79
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -0.43

Activity Summary

IC50 5 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.4 8.0833 4.0 3
NCI-H1373
CHEMBL4296389
 IC50 8.22 8.16 6.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 119.0 mL.min-1.kg-1 Mus musculus
CL 211.0 mL.min-1.kg-1 Mus musculus
CL 130.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.0 nM 8.4 Inhibition of ERK phosphorylation in KRAS-G12C mutant positive human NCI-H1373 c... 38176113
Unchecked IC50 = 5.0 nM 8.3 Inhibition of ERK phosphorylation in KRAS-G12C mutant positive human NCI-H1373 c... 38176113
NCI-H1373 IC50 = 6.0 nM 8.22 Cytotoxicity against KRAS G12C mutant positive human NCI-H1373 cells assessed as... 38176113
NCI-H1373 IC50 = 8.0 nM 8.1 Cytotoxicity against KRAS G12C mutant positive human NCI-H1373 cells assessed as... 38176113
Unchecked IC50 = 28.0 nM 7.55 Inhibition of biotinylated GDP-bound Avi-tagged KRAS G12C mutant (1 to 185 resid... 38176113

Literature References

PubMed DOI Target Context # Activities
38176113 10.1016/j.bmc.2023.117581 NCI-H1373 12
38176113 10.1016/j.bmc.2023.117581 ADMET 12
38176113 10.1016/j.bmc.2023.117581 Unchecked 10
38176113 10.1016/j.bmc.2023.117581 No relevant target 4

Data from ChEMBL 36 via Core Engine