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Compound Detail

CHEMBL4206892

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CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206892
Phase Preclinical
Structure Type MOL
InChI Key XMNLWOQHMQRHDV-UHFFFAOYSA-N
3
Targets
15
Activities
3
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
3.15
ALogP
6
HBA
0
HBD
97.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28FN5O3S
MW 521.62
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -1.59

Activity Summary

IC50 9 meas. best 8.19
EC50 4 meas. best 5.7
Ki 2 meas. best 8.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aldehyde dehydrogenase 1A1
CHEMBL3577
 Ki 8.26 7.92 5.5 2
Aldehyde dehydrogenase 1A1
CHEMBL3577
 IC50 8.19 7.4913 6.5 8
Aldehyde dehydrogenase 1A1
CHEMBL3577
 EC50 5.7 5.58 2000.0 3
OV-90
CHEMBL4296481
 EC50 5.68 5.68 2100.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.26 5.26 5460.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1141.0 ng.hr.mL-1 Mus musculus
AUC 2518.0 ng.hr.mL-1 Mus musculus
CL 30.0 mL.min-1.kg-1 Mus musculus
Cmax 4505.2 nM Mus musculus
Cmax 2365.71 nM Mus musculus
F 44.0 % Mus musculus
T1/2 0.1167 hr Rattus norvegicus
T1/2 0.3 hr Mus musculus
T1/2 1.6 hr Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aldehyde dehydrogenase 1A1 Ki = 5.5 nM 8.26 Inhibition of human ALDH1A1 using propionaldehyde as substrate and varied concen... 29767973
Aldehyde dehydrogenase 1A1 IC50 = 6.5 nM 8.19 Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclita... 29767973
Aldehyde dehydrogenase 1A1 IC50 = 7.0 nM 8.15 Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor pre... 29767973
Aldehyde dehydrogenase 1A1 IC50 = 9.2 nM 8.04 Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclita... 29767973
Aldehyde dehydrogenase 1A1 IC50 = 19.6 nM 7.71 Inhibition of human ALDH1A1 using all-trans-retinal as substrate preincubated fo... 29767973
Aldehyde dehydrogenase 1A1 IC50 = 25.2 nM 7.6 Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclita... 29767973
Aldehyde dehydrogenase 1A1 Ki = 26.1 nM 7.58 Inhibition of human ALDH1A1 using NAD+ as cofactor and varied concentration of p... 29767973
Aldehyde dehydrogenase 1A1 IC50 = 30.0 nM 7.52 Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay 29767973
Aldehyde dehydrogenase 1A1 IC50 = 226.0 nM 6.65 Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclita... 29767973
Aldehyde dehydrogenase 1A1 IC50 = 848.0 nM 6.07 Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of paclita... 29767973
Aldehyde dehydrogenase 1A1 EC50 = 2000.0 nM 5.7 Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting tem... 29767973
OV-90 EC50 = 2100.0 nM 5.68 Cytotoxicity against 3D culture of human OV90 cells assessed as decrease in cell... 29767973
Aldehyde dehydrogenase 1A1 EC50 = 2720.0 nM 5.57 Inhibition of ALDH1A1 in human SKOV3TR cells assessed as potentiation of 100 nM ... 29767973
Aldehyde dehydrogenase 1A1 EC50 = 3400.0 nM 5.47 Stabilization of ALDH1A1 in human OV90 cells assessed as increase in melting tem... 29767973
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5460.0 nM 5.26 Inhibition of human ERG 29767973

Literature References

PubMed DOI Target Context # Activities
29767973 10.1021/acs.jmedchem.8b00270 Aldehyde dehydrogenase 1A1 17
29767973 10.1021/acs.jmedchem.8b00270 Mus musculus 12
29767973 10.1021/acs.jmedchem.8b00270 ADMET 8
29767973 10.1021/acs.jmedchem.8b00270 Unchecked 4
29767973 10.1021/acs.jmedchem.8b00270 Cytochrome P450 3A4 2
29767973 10.1021/acs.jmedchem.8b00270 Cytochrome P450 2C9 2
29767973 10.1021/acs.jmedchem.8b00270 Cytochrome P450 2D6 2
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
29767973 10.1021/acs.jmedchem.8b00270 Voltage-gated inwardly rectifying potassium channel KCNH2 1
29767973 10.1021/acs.jmedchem.8b00270 No relevant target 1
29767973 10.1021/acs.jmedchem.8b00270 OV-90 1

Data from ChEMBL 36 via Core Engine