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Compound Detail

CHEMBL5203150

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Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(O)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203150
Phase Preclinical
Structure Type MOL
InChI Key GLEBCUSYSCBWKF-BZNIZROVSA-N
6
Targets
10
Activities
1
Assay Types
30
PK Parameters
10
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
4.59
ALogP
7
HBA
3
HBD
102.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23F3N4O3
MW 448.45
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.49

Activity Summary

IC50 10 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SOS1-KRAS
CHEMBL5465393
 IC50 7.99 7.99 10.3 1
Son of sevenless homolog 1
CHEMBL2079846
 IC50 7.47 7.47 34.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.72 4.99 1900.0 2
Cytochrome P450 2D6
CHEMBL289
 IC50 5.06 4.945 8700.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.91 4.895 12400.0 2
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.89 4.865 13000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 13800.0 ng.hr.mL-1 Mus musculus
AUC 2416.0 ng.hr.mL-1 Rattus norvegicus
AUC 8150.0 ng.hr.mL-1 Rattus norvegicus
AUC 1832.0 ng.hr.mL-1 Canis lupus familiaris
AUC 10078.0 ng.hr.mL-1 Canis lupus familiaris
CL 56.1 mL.min-1.kg-1 Homo sapiens
CL 29.8 mL.min-1.kg-1 Rattus norvegicus
CL 548.8 mL.min-1.kg-1 Mus musculus
CL 71.4 mL.min-1.kg-1 Canis lupus familiaris
CL 60.2 mL.min-1.kg-1 Macaca mulatta
CL 11.3 mL.min-1.kg-1 Canis lupus familiaris
CL 825.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 8718.92 nM Mus musculus
Cmax 1630059.09 nM Rattus norvegicus
Cmax 1799531.72 nM Rattus norvegicus
Cmax 1083732.86 nM Canis lupus familiaris
Cmax 3322555.47 nM Canis lupus familiaris
F 67.3 % Rattus norvegicus
F 55.0 % Canis lupus familiaris
MRT 2.62 hr Mus musculus
T1/2 2.64 hr Mus musculus
T1/2 3.36 hr Rattus norvegicus
T1/2 3.36 hr Rattus norvegicus
T1/2 3.83 hr Canis lupus familiaris
T1/2 3.07 hr Canis lupus familiaris
Tmax 1.08 hr Mus musculus
Tmax 0.14 hr Canis lupus familiaris
Tmax 0.08 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 1.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SOS1-KRAS IC50 = 10.3 nM 7.99 Inhibition of N-terminal His6-tagged human recombinant SOS1(564 to 1049 residues... 36173339
Son of sevenless homolog 1 IC50 = 34.0 nM 7.47 Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphoryla... 36173339
Cytochrome P450 3A4 IC50 = 1900.0 nM 5.72 Time-dependent inhibition of CYP3A4 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2D6 IC50 = 8700.0 nM 5.06 Time-dependent inhibition of CYP2D6 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2C9 IC50 = 12400.0 nM 4.91 Time-dependent inhibition of CYP2C9 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2C8 IC50 = 13000.0 nM 4.89 Time-dependent inhibition of CYP2C8 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2C9 IC50 = 13200.0 nM 4.88 Inhibition of CYP2C9 in human liver microsomes at 10 uM using diclofenac as subs... 36173339
Cytochrome P450 2C8 IC50 = 14300.0 nM 4.84 Inhibition of CYP2C8 in human liver microsomes at 10 uM using amodiaquine as sub... 36173339
Cytochrome P450 2D6 IC50 = 14800.0 nM 4.83 Inhibition of CYP2D6 in human liver microsomes at 10 uM using dextromethorphan a... 36173339
Cytochrome P450 3A4 IC50 = 54300.0 nM 4.26 Inhibition of CYP3A4 in human liver microsomes at 10 uM using midazolam as subst... 36173339

Literature References

PubMed DOI Target Context # Activities
36173339 10.1021/acs.jmedchem.2c00986 ADMET 42
36173339 10.1021/acs.jmedchem.2c00986 Unchecked 7
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 MIA PaCa-2 1
36173339 10.1021/acs.jmedchem.2c00986 Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine