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Compound Detail

CHEMBL4206619

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O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(NC(=O)c2ccco2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206619
Phase Preclinical
Structure Type MOL
InChI Key WCJCTRHTVZUWSD-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
11
PK Parameters
9
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
3.19
ALogP
5
HBA
4
HBD
128.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14N2O6
MW 366.33
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.12

Activity Summary

IC50 4 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacylase sirtuin-6
CHEMBL2163182
 IC50 4.47 4.47 34000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 2831.4 ng.hr.mL-1 Mus musculus
AUC 2837.54 ng.hr.mL-1 Mus musculus
Cmax 10618.84 nM Mus musculus
Fu 0.019 - Homo sapiens
Fu 0.024 - Homo sapiens
Fu 0.029 - Mus musculus
Fu 0.046 - Mus musculus
MRT 0.81 hr Mus musculus
t1/2 - - Mus musculus
T1/2 1.53 hr Mus musculus
Tmax 0.17 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacylase sirtuin-6 IC50 = 34000.0 nM 4.47 Inhibition of human recombinant SIRT6 assessed as reduction in NAD+-dependent de... 28958848
NAD-dependent protein deacylase sirtuin-6 IC50 = 34000.0 nM 4.47 Inhibition of SIRT6 (unknown origin) 34213345

Literature References

PubMed DOI Target Context # Activities
28958848 10.1016/j.bmc.2017.09.023 NAD-dependent protein deacylase sirtuin-6 8
28958848 10.1016/j.bmc.2017.09.023 Mus musculus 7
28958848 10.1016/j.bmc.2017.09.023 No relevant target 6
28958848 10.1016/j.bmc.2017.09.023 ADMET 5
28958848 10.1016/j.bmc.2017.09.023 Unchecked 2
28958848 10.1016/j.bmc.2017.09.023 NAD-dependent protein deacetylase sirtuin-1 1
28958848 10.1016/j.bmc.2017.09.023 NAD-dependent protein deacetylase sirtuin-2 1
28958848 10.1016/j.bmc.2017.09.023 BXPC-3 1
34213345 10.1021/acs.jmedchem.1c00601 NAD-dependent protein deacylase sirtuin-6 1

Data from ChEMBL 36 via Core Engine