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Compound Detail

CHEMBL4210115

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O=c1c2cn(C3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4210115
Phase Preclinical
Structure Type MOL
InChI Key IBYYWHNJSYBLSJ-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
3.58
ALogP
7
HBA
0
HBD
61.9
PSA (Ų)
0.37
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 C21H17FN4O2S
MW 408.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.82

Activity Summary

IC50 8 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 7.1 7.1 80.0 2
Retinaldehyde dehydrogenase 3
CHEMBL3579
 IC50 6.92 6.46 120.0 4
Retinal dehydrogenase 2
CHEMBL3112384
 IC50 6.6 6.6 250.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 11355.19 ng.hr.mL-1 Mus musculus
T1/2 0.3833 hr Mus musculus
T1/2 0.3833 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 IC50 = 80.0 nM 7.1 Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H form... 30221940
Aldehyde dehydrogenase 1A1 IC50 = 80.0 nM 7.1 Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as ... 33341649
Retinaldehyde dehydrogenase 3 IC50 = 120.0 nM 6.92 Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H form... 30221940
Retinaldehyde dehydrogenase 3 IC50 = 120.0 nM 6.92 Inhibition of human ALDH1A3 assessed as NADH formation using propionaldehyde as ... 33341649
Retinal dehydrogenase 2 IC50 = 250.0 nM 6.6 Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H form... 30221940
Retinal dehydrogenase 2 IC50 = 250.0 nM 6.6 Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as ... 33341649
Retinaldehyde dehydrogenase 3 IC50 = 1000.0 nM 6.0 Inhibition of ALDH1A3 in human PEO1 cells assessed as reduction in aldefluor pos... 30221940
Retinaldehyde dehydrogenase 3 IC50 = 1000.0 nM 6.0 Inhibition of ALDH1A3 in human OVCAR5 cells assessed as reduction in aldefluor p... 30221940

Literature References

PubMed DOI Target Context # Activities
30221940 10.1021/acs.jmedchem.8b00930 OVCAR-5 10
30221940 10.1021/acs.jmedchem.8b00930 Retinaldehyde dehydrogenase 3 9
30221940 10.1021/acs.jmedchem.8b00930 PEO1 8
30221940 10.1021/acs.jmedchem.8b00930 ADMET 5
30221940 10.1021/acs.jmedchem.8b00930 Mus musculus 3
33341649 10.1016/j.ejmech.2020.113060 Retinaldehyde dehydrogenase 3 2
30221940 10.1021/acs.jmedchem.8b00930 Aldehyde dehydrogenase, mitochondrial 1
30221940 10.1021/acs.jmedchem.8b00930 Retinal dehydrogenase 2 1
30221940 10.1021/acs.jmedchem.8b00930 Aldehyde dehydrogenase 1A1 1
30221940 10.1021/acs.jmedchem.8b00930 No relevant target 1
33341649 10.1016/j.ejmech.2020.113060 No relevant target 1
33341649 10.1016/j.ejmech.2020.113060 Aldehyde dehydrogenase 1A1 1
33341649 10.1016/j.ejmech.2020.113060 Retinal dehydrogenase 2 1
33341649 10.1016/j.ejmech.2020.113060 ADMET 1

Data from ChEMBL 36 via Core Engine