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Compound Detail

CHEMBL5171096

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COc1cc2c(C)nnc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171096
Phase Preclinical
Structure Type MOL
InChI Key SUSQYYGPLOUGJB-GFCCVEGCSA-N
3
Targets
8
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
5.46
ALogP
5
HBA
1
HBD
56.3
PSA (Ų)
0.61
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N3O2
MW 405.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.82

Activity Summary

IC50 5 meas. best 8.19
Ki 3 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Son of sevenless homolog 1
CHEMBL2079846
 Ki 8.59 8.59 2.6 3
Son of sevenless homolog 1
CHEMBL2079846
 IC50 8.19 7.34 6.5 2
Unchecked
CHEMBL612545
 IC50 6.71 6.71 195.0 2
MKN-1
CHEMBL614352
 IC50 6.71 6.71 195.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 3.0 hr Homo sapiens
T1/2 3.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Son of sevenless homolog 1 Ki = 2.6 nM 8.59 Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 express... 35833726
Son of sevenless homolog 1 Ki = 2.6 nM 8.59 Binding affinity to SOS1 (unknown origin) assessed as inhibition constant by HTR... 38430853
Son of sevenless homolog 1 Ki = 2.6 nM 8.59 Binding affinity to human recombinant SOS1 assessed as inhibition constant 37542991
Son of sevenless homolog 1 IC50 = 6.5 nM 8.19 HTRF Displacement Assay: Table 21: This Example illustrates that exemplary compo... -
Unchecked IC50 = 195.0 nM 6.71 Inhibition of ERK phosphorylation in human MKN-1 cells incubated for 0.5 to 1 hr... 35833726
MKN-1 IC50 = 195.0 nM 6.71 Antiproliferative activity against human MKN-1 cells assessed as reduction in ce... 38430853
Unchecked IC50 = 195.0 nM 6.71 Inhibition of ERK phosphorylation in human MKN-1 cells by Western blot analysis 37542991
Son of sevenless homolog 1 IC50 = 327.0 nM 6.49 Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: ... -

Literature References

PubMed DOI Target Context # Activities
35833726 10.1021/acs.jmedchem.2c00741 ADMET 2
35833726 10.1021/acs.jmedchem.2c00741 Son of sevenless homolog 1 1
35833726 10.1021/acs.jmedchem.2c00741 Unchecked 1
38430853 10.1016/j.ejmech.2024.116282 Son of sevenless homolog 1 1
38430853 10.1016/j.ejmech.2024.116282 MKN-1 1
37542991 10.1016/j.ejmech.2023.115698 Son of sevenless homolog 1 1
37542991 10.1016/j.ejmech.2023.115698 Unchecked 1

Data from ChEMBL 36 via Core Engine