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Compound Detail

CHEMBL4759048

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CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4759048
Phase Preclinical
Structure Type MOL
InChI Key KEEHEUGOPCFXAV-VXKWHMMOSA-N
5
Targets
7
Activities
1
Assay Types
5
PK Parameters
5
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
4.49
ALogP
5
HBA
2
HBD
92.9
PSA (Ų)
0.56
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31F3N2O4S
MW 500.58
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Signal peptide peptidase-like 2A
CHEMBL4105833
 IC50 8.4 8.225 4.0 2
Signal peptide peptidase-like 2A
CHEMBL4105948
 IC50 8.3 7.56 5.0 2
Signal peptide peptidase-like 2B
CHEMBL4105912
 IC50 6.57 6.57 270.0 1
Unchecked
CHEMBL612545
 IC50 6.19 6.19 650.0 1
Gamma-secretase
CHEMBL2094135
 IC50 5.89 5.89 1300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.109 mL.min-1.kg-1 Mus musculus
CL 41.0 mL.min-1.kg-1 Mus musculus
F 35.0 % Mus musculus
T1/2 5.0 hr Mus musculus
Vd 12.3 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Signal peptide peptidase-like 2A IC50 = 4.0 nM 8.4 Inhibition of SPPL2a in human U2OS cells cotransfected with EGFP-labeled TNFalph... 31223443
Signal peptide peptidase-like 2A IC50 = 5.0 nM 8.3 Inhibition of mouse SPPL2a cotransfected with EGFP-NLP-fused TNFalpha (1 to 77 r... 31223443
Signal peptide peptidase-like 2A IC50 = 9.0 nM 8.05 Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luc... 31223443
Signal peptide peptidase-like 2A IC50 = 150.0 nM 6.82 Inhibition of SPPL2a in Balb/c mouse A20 cells assessed as reduction in CD74/p8 ... 31223443
Signal peptide peptidase-like 2B IC50 = 270.0 nM 6.57 Inhibition of SPPL2b in human U2OS cells cotransfected with EGFP-labeled TNFalph... 31223443
Unchecked IC50 = 650.0 nM 6.19 Inhibition of SPP in human U2OS cells cotransfected with EGFP-labeled EnvSigSeq-... 31223443
Gamma-secretase IC50 = 1300.0 nM 5.89 Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cells cotrans... 31223443

Literature References

PubMed DOI Target Context # Activities
31223443 10.1021/acsmedchemlett.9b00044 ADMET 12
31223443 10.1021/acsmedchemlett.9b00044 Signal peptide peptidase-like 2A 5
31223443 10.1021/acsmedchemlett.9b00044 Unchecked 2
31223443 10.1021/acsmedchemlett.9b00044 Gamma-secretase 1
31223443 10.1021/acsmedchemlett.9b00044 Signal peptide peptidase-like 2B 1

Data from ChEMBL 36 via Core Engine