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Compound Detail

CHEMBL4557103

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Nc1ncnc2c1c(Sc1cccc(Cl)c1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4557103
Phase Preclinical
Structure Type MOL
InChI Key XIZNXSSAZSFJJR-DFANHVJVSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

490.9
MW (Da)
1.03
ALogP
11
HBA
3
HBD
168.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16ClFN6O5S2
MW 490.93
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.54

Activity Summary

IC50 6 meas. best 7.7
EC50 1 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin-like modifier-activating enzyme ATG7
CHEMBL2321621
 IC50 7.7 7.324 20.0 5
Unchecked
CHEMBL612545
 IC50 6.27 6.27 534.0 1
NCI-H1650
CHEMBL1075518
 EC50 4.4 4.4 39700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin-like modifier-activating enzyme ATG7 IC50 = 20.0 nM 7.7 Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presen... -
Ubiquitin-like modifier-activating enzyme ATG7 IC50 = 31.0 nM 7.51 Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presen... 32912429
Ubiquitin-like modifier-activating enzyme ATG7 IC50 = 35.0 nM 7.46 Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains... -
Ubiquitin-like modifier-activating enzyme ATG7 IC50 = 56.0 nM 7.25 Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thi... 32912429
Ubiquitin-like modifier-activating enzyme ATG7 IC50 = 198.0 nM 6.7 Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thi... 32912429
Unchecked IC50 = 534.0 nM 6.27 Induction of autophagy in human H4 cells assessed as decrease in LC3B spot area ... 32912429
NCI-H1650 EC50 = 39700.0 nM 4.4 Antiproliferative activity against human H1650 cells assessed as reduction in ce... 32912429

Literature References

PubMed DOI Target Context # Activities
32912429 10.1016/j.bmc.2020.115681 Ubiquitin-like modifier-activating enzyme ATG7 3
32912429 10.1016/j.bmc.2020.115681 NCI-H1650 1
32912429 10.1016/j.bmc.2020.115681 Unchecked 1

Data from ChEMBL 36 via Core Engine