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Compound Detail

CHEMBL4461505

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Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4461505
Phase Preclinical
Structure Type MOL
InChI Key DOPQVYNFNYFQBW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
23
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
3.79
ALogP
7
HBA
2
HBD
98.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O3S
MW 463.56
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.31

Activity Summary

IC50 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transitional endoplasmic reticulum ATPase
CHEMBL1075145
 IC50 7.44 7.44 36.4 1
A549
CHEMBL392
 IC50 5.8 5.8 1600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6947.0 ng.hr.mL-1 Rattus norvegicus
AUC 1770.0 ng.hr.mL-1 Rattus norvegicus
AUC 7422.0 ng.hr.mL-1 Rattus norvegicus
AUC 2564.0 ng.hr.mL-1 Rattus norvegicus
CL 0.0295 mL.min-1.kg-1 Homo sapiens
CL 0.1142 mL.min-1.kg-1 Mus musculus
CL 0.1487 mL.min-1.kg-1 Rattus norvegicus
CL 0.055 mL.min-1.kg-1 Canis lupus familiaris
CL 0.1523 mL.min-1.kg-1 Macaca mulatta
Cmax 7282.77 nM Rattus norvegicus
Cmax 411.81 nM Rattus norvegicus
F 4.2 % Rattus norvegicus
MRT 4.51 hr Rattus norvegicus
MRT 7.08 hr Rattus norvegicus
T1/2 0.705 hr Homo sapiens
T1/2 0.7967 hr Mus musculus
T1/2 0.28 hr Rattus norvegicus
T1/2 0.605 hr Canis lupus familiaris
T1/2 0.205 hr Macaca mulatta
T1/2 3.64 hr Rattus norvegicus
T1/2 4.57 hr Rattus norvegicus
Tmax 0.05 hr Rattus norvegicus
Tmax 2.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transitional endoplasmic reticulum ATPase IC50 = 36.4 nM 7.44 Inhibition of human p97 using ATP as substrate after 60 mins by ADP-Glo assay 30606672
A549 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human A549 cells after 72 hrs by CCK-8 assay 30606672

Literature References

PubMed DOI Target Context # Activities
30606672 10.1016/j.bmc.2018.12.036 ADMET 23
30606672 10.1016/j.bmc.2018.12.036 A549 1
30606672 10.1016/j.bmc.2018.12.036 Transitional endoplasmic reticulum ATPase 1

Data from ChEMBL 36 via Core Engine