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Compound Detail

CHEMBL4856793

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Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1C1OCCc2ccc(Cl)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4856793
Phase Preclinical
Structure Type MOL
InChI Key HKIARJIHQHADQP-MHPKPXDFSA-N
6
Targets
10
Activities
2
Assay Types
10
PK Parameters
9
Publications
0
Known Names

Molecular Properties

579.1
MW (Da)
3.16
ALogP
10
HBA
3
HBD
153.7
PSA (Ų)
0.34
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 C25H27ClN4O6S2
MW 579.10
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.47

Activity Summary

IC50 8 meas. best 9.4
EC50 2 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SUMO-activating enzyme
CHEMBL2095174
 IC50 9.4 7.8225 0.4 4
OCI-Ly10
CHEMBL4483285
 EC50 8.4 8.4 4.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 8.0 8.0 10.0 1
Carbonic anhydrase 1
CHEMBL261
 IC50 7.3 7.3 50.0 1
NEDD8 activating enzyme
CHEMBL3831283
 IC50 7.06 6.735 87.0 2
HCT-116
CHEMBL394
 EC50 6.96 6.96 110.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 7238.75 ng.hr.mL-1 Rattus norvegicus
AUC 173.73 ng.hr.mL-1 Rattus norvegicus
AUC 13956.31 ng.hr.mL-1 Rattus norvegicus
AUC 347.46 ng.hr.mL-1 Rattus norvegicus
CL 1.667 mL.min-1.kg-1 Rattus norvegicus
CL 86.67 mL.min-1.kg-1 Rattus norvegicus
F 19.0 % Rattus norvegicus
F 18.0 % Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
T1/2 1.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SUMO-activating enzyme IC50 = 0.4 nM 9.4 Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... 33631934
SUMO-activating enzyme IC50 = 3.0 nM 8.52 Inhibition of SAE in human HCT116 cells assessed as reduction in redistribution ... 33631934
OCI-Ly10 EC50 = 4.0 nM 8.4 Cytotoxicity against human OCI-LY10 cells assessed as reduction in cell viabilit... 33631934
Carbonic anhydrase 2 IC50 = 10.0 nM 8.0 Inhibition of recombinant human CA2 expressed in Escherichia coli using fluoresc... 33631934
SUMO-activating enzyme IC50 = 11.0 nM 7.96 Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer... 33631934
Carbonic anhydrase 1 IC50 = 50.0 nM 7.3 Inhibition of human erythrocyte CA1 using fluorescein diacetate as substrate at ... 33631934
NEDD8 activating enzyme IC50 = 87.0 nM 7.06 Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... 33631934
HCT-116 EC50 = 110.0 nM 6.96 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 33631934
NEDD8 activating enzyme IC50 = 386.0 nM 6.41 Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentr... 33631934
SUMO-activating enzyme IC50 = 3880.0 nM 5.41 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 ADMET 15
33631934 10.1021/acs.jmedchem.0c01491 SUMO-activating enzyme 6
33631934 10.1021/acs.jmedchem.0c01491 No relevant target 3
33631934 10.1021/acs.jmedchem.0c01491 Unchecked 2
33631934 10.1021/acs.jmedchem.0c01491 NEDD8 activating enzyme 2
33631934 10.1021/acs.jmedchem.0c01491 HCT-116 2
33631934 10.1021/acs.jmedchem.0c01491 OCI-Ly10 2
33631934 10.1021/acs.jmedchem.0c01491 Carbonic anhydrase 1 1
33631934 10.1021/acs.jmedchem.0c01491 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine