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Compound Detail

CHEMBL5209371

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Cc1c([C@@H](C)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)cccc1C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209371
Phase Preclinical
Structure Type MOL
InChI Key RKWFDZPCFOPRML-CQSZACIVSA-N
4
Targets
9
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
4.67
ALogP
6
HBA
1
HBD
63.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24F3N5O
MW 431.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.60

Activity Summary

IC50 5 meas. best 7.58
Ki 4 meas. best 9.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Son of sevenless homolog 1
CHEMBL2079846
 Ki 9.06 9.045 0.9 4
Unchecked
CHEMBL612545
 IC50 7.58 7.58 26.0 2
MKN-1
CHEMBL614352
 IC50 7.58 7.58 26.0 1
Son of sevenless homolog 1
CHEMBL2079846
 IC50 7.52 7.52 30.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.19 6.19 640.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 130318.0 ng.hr.mL-1 Mus musculus
CL 114.0 mL.min-1.kg-1 Homo sapiens
CL 17.0 mL.min-1.kg-1 Mus musculus
F 100.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Son of sevenless homolog 1 Ki = 0.88 nM 9.06 Inhibition of Labeled Tracer Ligand: Table 22: This Example illustrates that exe... -
Son of sevenless homolog 1 Ki = 0.91 nM 9.04 Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 express... 35833726
Son of sevenless homolog 1 Ki = 0.91 nM 9.04 Binding affinity to SOS1 (unknown origin) assessed as inhibition constant by HTR... 38430853
Son of sevenless homolog 1 Ki = 0.91 nM 9.04 Binding affinity to human recombinant SOS1 assessed as inhibition constant 37542991
Unchecked IC50 = 26.0 nM 7.58 Inhibition of ERK phosphorylation in human MKN-1 cells incubated for 0.5 to 1 hr... 35833726
MKN-1 IC50 = 26.0 nM 7.58 Antiproliferative activity against human MKN-1 cells assessed as reduction in ce... 38430853
Unchecked IC50 = 26.0 nM 7.58 Inhibition of ERK phosphorylation in human MKN-1 cells by Western blot analysis 37542991
Son of sevenless homolog 1 IC50 = 30.0 nM 7.52 Inhibiting SOS1-Mediated GTP Nucleotide Exchange by Blocking Mant-GDP Exchange: ... -
Cytochrome P450 3A4 IC50 = 640.0 nM 6.19 Inhibition of CYP3A4 (unknown origin) 35833726

Literature References

PubMed DOI Target Context # Activities
35833726 10.1021/acs.jmedchem.2c00741 ADMET 5
35833726 10.1021/acs.jmedchem.2c00741 Unchecked 3
35833726 10.1021/acs.jmedchem.2c00741 Son of sevenless homolog 1 1
35833726 10.1021/acs.jmedchem.2c00741 Cytochrome P450 3A4 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