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Compound Detail

CHEMBL4862248

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NC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862248
Phase Preclinical
Structure Type MOL
InChI Key XYUKAKFBAWCQRY-MIYFUGHMSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

538.0
MW (Da)
2.24
ALogP
10
HBA
4
HBD
170.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClN5O5S2
MW 538.05
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 9.15 7.44 0.7 6
NEDD8 activating enzyme
CHEMBL3831283
 IC50 6.48 6.48 328.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 0.7 nM 9.15 Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... 33631934
SUMO-activating enzyme IC50 = 1.5 nM 8.82 Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... 33631934
SUMO-activating enzyme IC50 = 50.0 nM 7.3 Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... 33631934
SUMO-activating enzyme IC50 = 83.0 nM 7.08 Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... 33631934
NEDD8 activating enzyme IC50 = 328.0 nM 6.48 Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... 33631934
SUMO-activating enzyme IC50 = 499.0 nM 6.3 Inhibition of SAE in human HCT116 cells assessed as redistribution of SUMO2/3 pr... 33631934
SUMO-activating enzyme IC50 = 1030.0 nM 5.99 Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... 33631934

Literature References

PubMed DOI Target Context # Activities
33631934 10.1021/acs.jmedchem.0c01491 SUMO-activating enzyme 6
33631934 10.1021/acs.jmedchem.0c01491 Unchecked 2
33631934 10.1021/acs.jmedchem.0c01491 NEDD8 activating enzyme 2

Data from ChEMBL 36 via Core Engine