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Compound Detail

CHEMBL5209105

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Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5209105
Phase Preclinical
Structure Type MOL
InChI Key UVNQICXVXBBWBT-AEFFLSMTSA-N
6
Targets
11
Activities
1
Assay Types
30
PK Parameters
10
Publications
0
Known Names

Molecular Properties

550.6
MW (Da)
5.29
ALogP
7
HBA
1
HBD
94.4
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H29F3N6O2
MW 550.59
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.35

Activity Summary

IC50 11 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Son of sevenless homolog 1
CHEMBL2079846
 IC50 8.41 8.065 3.9 2
SOS1-KRAS
CHEMBL5465393
 IC50 8.41 8.41 3.9 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.68 5.64 2100.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.19 5.19 6500.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 4.8 4.73 15800.0 2
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.41 4.385 38700.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 32300.0 ng.hr.mL-1 Mus musculus
AUC 970.0 ng.hr.mL-1 Rattus norvegicus
AUC 1683.0 ng.hr.mL-1 Rattus norvegicus
AUC 2962.0 ng.hr.mL-1 Canis lupus familiaris
AUC 25725.0 ng.hr.mL-1 Canis lupus familiaris
CL 151.2 mL.min-1.kg-1 Homo sapiens
CL 158.4 mL.min-1.kg-1 Rattus norvegicus
CL 370.6 mL.min-1.kg-1 Mus musculus
CL 114.9 mL.min-1.kg-1 Canis lupus familiaris
CL 252.9 mL.min-1.kg-1 Macaca mulatta
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
CL 2068.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 4849.34 nM Mus musculus
Cmax 2290270.44 nM Rattus norvegicus
Cmax 481301.88 nM Rattus norvegicus
Cmax 1031620.63 nM Canis lupus familiaris
Cmax 3341869.63 nM Canis lupus familiaris
F 34.5 % Rattus norvegicus
F 86.8 % Canis lupus familiaris
MRT 4.67 hr Mus musculus
T1/2 4.61 hr Mus musculus
T1/2 1.17 hr Rattus norvegicus
T1/2 2.32 hr Rattus norvegicus
T1/2 3.83 hr Canis lupus familiaris
T1/2 6.68 hr Canis lupus familiaris
Tmax 0.5 hr Mus musculus
Tmax 0.08 hr Canis lupus familiaris
Tmax 0.08 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus
Tmax 2.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SOS1-KRAS IC50 = 3.9 nM 8.41 Inhibition of N-terminal His6-tagged human recombinant SOS1(564 to 1049 residues... 36173339
Son of sevenless homolog 1 IC50 = 3.9 nM 8.41 Inhibition of SOS1 (unknown origin) by HTRF assay 37778239
Son of sevenless homolog 1 IC50 = 19.0 nM 7.72 Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphoryla... 36173339
Cytochrome P450 2D6 IC50 = 2100.0 nM 5.68 Time-dependent inhibition of CYP2D6 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2D6 IC50 = 2500.0 nM 5.6 Inhibition of CYP2D6 in human liver microsomes at 10 uM using dextromethorphan a... 36173339
Cytochrome P450 2C9 IC50 = 6500.0 nM 5.19 Inhibition of CYP2C9 in human liver microsomes at 10 uM using diclofenac as subs... 36173339
Cytochrome P450 2C9 IC50 = 6500.0 nM 5.19 Time-dependent inhibition of CYP2C9 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 3A4 IC50 = 15800.0 nM 4.8 Time-dependent inhibition of CYP3A4 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 3A4 IC50 = 22100.0 nM 4.66 Inhibition of CYP3A4 in human liver microsomes at 10 uM using midazolam as subst... 36173339
Cytochrome P450 2C8 IC50 = 38700.0 nM 4.41 Time-dependent inhibition of CYP2C8 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2C8 IC50 = 43300.0 nM 4.36 Inhibition of CYP2C8 in human liver microsomes at 10 uM using amodiaquine as sub... 36173339

Literature References

PubMed DOI Target Context # Activities
36173339 10.1021/acs.jmedchem.2c00986 ADMET 42
36173339 10.1021/acs.jmedchem.2c00986 Unchecked 6
36173339 10.1021/acs.jmedchem.2c00986 Cytochrome P450 3A4 2
36173339 10.1021/acs.jmedchem.2c00986 Cytochrome P450 2C9 2
36173339 10.1021/acs.jmedchem.2c00986 Cytochrome P450 2C8 2
36173339 10.1021/acs.jmedchem.2c00986 Cytochrome P450 2D6 2
36173339 10.1021/acs.jmedchem.2c00986 SOS1-KRAS 1
36173339 10.1021/acs.jmedchem.2c00986 Son of sevenless homolog 1 1
36173339 10.1021/acs.jmedchem.2c00986 Cytochrome P450 1A2 1
37778239 10.1016/j.ejmech.2023.115828 Son of sevenless homolog 1 1

Data from ChEMBL 36 via Core Engine