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Compound Detail

CHEMBL198997

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CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL198997
Phase Preclinical
Structure Type MOL
InChI Key HSAOETBFVAWNRP-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
4.15
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.69
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20FNO4S
MW 353.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.44

Activity Summary

EC50 8 meas. best 8.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor gamma
CHEMBL4177
 EC50 8.24 8.24 5.8 1
Retinoic acid receptor beta
CHEMBL2008
 EC50 8.1 7.5 7.9 3
Retinoic acid receptor beta
CHEMBL3266
 EC50 7.92 7.92 12.0 1
Retinoic acid receptor alpha
CHEMBL2792
 EC50 7.16 7.16 70.0 1
Retinoic acid receptor gamma
CHEMBL2003
 EC50 6.3 6.3 501.2 1
Retinoic acid receptor alpha
CHEMBL2055
 EC50 6.2 6.2 631.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 36.0 mL.min-1.g-1 Homo sapiens
CL 10.0 mL.min-1.g-1 Rattus norvegicus
CL 41.0 mL.min-1.kg-1 Rattus norvegicus
F 52.0 % Rattus norvegicus
F 52.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor gamma EC50 = 5.8 nM 8.24 Transactivation of GAL4-fused mouse RARgamma-LBD expressed in COS-7 cells after ... 30792038
Retinoic acid receptor beta EC50 = 7.943 nM 8.1 Agonist activity at RARbeta2 expressed in mouse NIH3T3 cells by R-SAT assay 19239230
Retinoic acid receptor beta EC50 = 10.0 nM 8.0 Transcriptional activity against RARbeta2 16302793
Retinoic acid receptor beta EC50 = 12.0 nM 7.92 Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 2... 30792038
Retinoic acid receptor alpha EC50 = 70.0 nM 7.16 Transactivation of GAL4-fused mouse RARalpha-LBD expressed in COS-7 cells after ... 30792038
Retinoic acid receptor beta EC50 = 398.11 nM 6.4 Activity at RARbeta1 expressed in mouse NIH3T3 cells by R-SAT assay 19239230
Retinoic acid receptor gamma EC50 = 501.19 nM 6.3 Activity at RARgamma expressed in mouse NIH3T3 cells by R-SAT assay 19239230
Retinoic acid receptor alpha EC50 = 630.96 nM 6.2 Activity at RARalpha expressed in mouse NIH3T3 cells by R-SAT assay 19239230

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 U2OS 9
- 10.6019/CHEMBL5058564 Fibroblast 8
- 10.6019/CHEMBL5058564 HEK-293T 8
19239230 10.1021/jm801532e Retinoic acid receptor beta 4
16302793 10.1021/jm050891r No relevant target 3
19239230 10.1021/jm801532e No relevant target 3
16302793 10.1021/jm050891r Retinoic acid receptor beta 3
19239230 10.1021/jm801532e Liver microsomes 2
19239230 10.1021/jm801532e Retinoic acid receptor gamma 2
19239230 10.1021/jm801532e Rattus norvegicus 2
30792038 10.1016/j.bmcl.2019.02.011 Unchecked 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
19239230 10.1021/jm801532e Retinoic acid receptor alpha 2
23088909 10.1016/j.bmc.2012.09.035 Molecular identity unknown 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30792038 10.1016/j.bmcl.2019.02.011 Retinoic acid receptor beta 1
30792038 10.1016/j.bmcl.2019.02.011 Retinoic acid receptor alpha 1
30792038 10.1016/j.bmcl.2019.02.011 Retinoic acid receptor gamma 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1

Data from ChEMBL 36 via Core Engine