Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5196432

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(CC(F)(F)F)CCN31
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196432
Phase Preclinical
Structure Type MOL
InChI Key LLWSSGBFYYSLTH-ZBFHGGJFSA-N
4
Targets
7
Activities
1
Assay Types
24
PK Parameters
9
Publications
0
Known Names

Molecular Properties

539.5
MW (Da)
6.02
ALogP
6
HBA
1
HBD
53.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27F6N5O
MW 539.52
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.52

Activity Summary

IC50 7 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Son of sevenless homolog 1
CHEMBL2079846
 IC50 7.8 7.8 16.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 5.37 5.29 4300.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.84 4.825 14600.0 2
Cytochrome P450 2C8
CHEMBL3721
 IC50 4.41 4.375 39100.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 19900.0 ng.hr.mL-1 Mus musculus
AUC 596.0 ng.hr.mL-1 Rattus norvegicus
AUC 563.0 ng.hr.mL-1 Rattus norvegicus
AUC 1322.0 ng.hr.mL-1 Canis lupus familiaris
CL 442.2 mL.min-1.kg-1 Homo sapiens
CL 515.8 mL.min-1.kg-1 Rattus norvegicus
CL 435.6 mL.min-1.kg-1 Mus musculus
CL 12.0 mL.min-1.kg-1 Canis lupus familiaris
CL 395.8 mL.min-1.kg-1 Macaca mulatta
CL 2746.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 4188.91 nM Mus musculus
Cmax 960112.69 nM Rattus norvegicus
Cmax 202031.44 nM Rattus norvegicus
Cmax 430011.86 nM Canis lupus familiaris
F 18.8 % Rattus norvegicus
MRT 5.5 hr Mus musculus
T1/2 4.13 hr Mus musculus
T1/2 5.35 hr Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 6.74 hr Canis lupus familiaris
Tmax 0.833 hr Mus musculus
Tmax 0.08 hr Rattus norvegicus
Tmax 2.33 hr Rattus norvegicus
Tmax 1.17 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Son of sevenless homolog 1 IC50 = 16.0 nM 7.8 Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphoryla... 36173339
Cytochrome P450 2D6 IC50 = 4300.0 nM 5.37 Time-dependent inhibition of CYP2D6 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2D6 IC50 = 6100.0 nM 5.21 Inhibition of CYP2D6 in human liver microsomes at 10 uM using dextromethorphan a... 36173339
Cytochrome P450 2C9 IC50 = 14600.0 nM 4.84 Time-dependent inhibition of CYP2C9 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2C9 IC50 = 15400.0 nM 4.81 Inhibition of CYP2C9 in human liver microsomes at 10 uM using diclofenac as subs... 36173339
Cytochrome P450 2C8 IC50 = 39100.0 nM 4.41 Time-dependent inhibition of CYP2C8 (unknown origin) at 2 ul pre-incubated for 3... 36173339
Cytochrome P450 2C8 IC50 = 45200.0 nM 4.34 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 35
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 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