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Compound Detail

CHEMBL5404648

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O=C(O)[C@@H]1C[C@H]1c1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5404648
Phase Preclinical
Structure Type MOL
InChI Key CRLZRGXSDBAEFD-HUUCEWRRSA-N
6
Targets
14
Activities
1
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

441.3
MW (Da)
6.23
ALogP
3
HBA
1
HBD
63.3
PSA (Ų)
0.49
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13F6NO3
MW 441.33
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.32

Activity Summary

EC50 14 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-gamma
CHEMBL2004
 EC50 9.22 8.6733 0.6 3
Retinoic acid receptor RXR-beta
CHEMBL1870
 EC50 9.15 8.95 0.7 3
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 9.15 8.5833 0.7 3
Retinoid X receptor
CHEMBL2363070
 EC50 8.59 8.59 2.6 1
Unchecked
CHEMBL612545
 EC50 8.59 8.0433 2.6 3
Retinoid receptor
CHEMBL2363071
 EC50 7.54 7.54 29.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-gamma EC50 = 0.6 nM 9.22 Agonist activity at full length human RXR gamma expressed in HEK293T cells measu... 38064686
Retinoic acid receptor RXR-alpha EC50 = 0.7 nM 9.15 Agonist activity at full length human RXR alpha expressed in HEK293T cells measu... 38064686
Retinoic acid receptor RXR-beta EC50 = 0.7 nM 9.15 Agonist activity at full length human RXR beta expressed in HEK293T cells measur... 38064686
Retinoic acid receptor RXR-beta EC50 = 1.4 nM 8.85 Agonist activity at full length human RXR beta expressed in HEK293T cells measur... 38064686
Retinoic acid receptor RXR-beta EC50 = 1.4 nM 8.85 Hybrid reporter gene assay (RXRB) (These test systems rely on a chimera receptor... -
Unchecked EC50 = 2.6 nM 8.59 Agonist activity at full length human RXR homodimer expressed in HEK293T cells m... 38064686
Retinoid X receptor EC50 = 2.6 nM 8.59 Full-length RXR reporter gene assay (RXR RXR Homodimer) (transiently transfected... -
Retinoic acid receptor RXR-gamma EC50 = 4.0 nM 8.4 Agonist activity at full length human RXR gamma expressed in HEK293T cells measu... 38064686
Retinoic acid receptor RXR-gamma EC50 = 4.0 nM 8.4 Hybrid reporter gene assay (RXRG) (These test systems rely on a chimera receptor... -
Retinoic acid receptor RXR-alpha EC50 = 5.0 nM 8.3 Agonist activity at full length human RXR alpha expressed in HEK293T cells measu... 38064686
Retinoic acid receptor RXR-alpha EC50 = 5.0 nM 8.3 Hybrid reporter gene assay (RXRA) (These test systems rely on a chimera receptor... -
Unchecked EC50 = 10.0 nM 8.0 Upregulation of GDE1 mRNA expression in human HT-29 cells measured after 16 hrs ... 38064686
Unchecked EC50 = 29.0 nM 7.54 Agonist activity at full length human RXR/RAR hetrodimer expressed in HEK293T ce... 38064686
Retinoid receptor EC50 = 29.0 nM 7.54 Full-length RXR reporter gene assay (RXR;RAR Heterodimer) (transiently transfect... -

Literature References

PubMed DOI Target Context # Activities
38064686 10.1021/acs.jmedchem.3c01435 Retinoic acid receptor RXR-alpha 8
38064686 10.1021/acs.jmedchem.3c01435 Retinoic acid receptor RXR-gamma 7
38064686 10.1021/acs.jmedchem.3c01435 Retinoic acid receptor RXR-beta 7
38064686 10.1021/acs.jmedchem.3c01435 Nuclear receptor subfamily 4immunitygroup A member 1 3
38064686 10.1021/acs.jmedchem.3c01435 Unchecked 3
38064686 10.1021/acs.jmedchem.3c01435 Nuclear receptor subfamily 1 group I member 3 3
38064686 10.1021/acs.jmedchem.3c01435 Vitamin D3 receptor 3
38064686 10.1021/acs.jmedchem.3c01435 Bile acid receptor 3
38064686 10.1021/acs.jmedchem.3c01435 Oxysterols receptor LXR-alpha 3
38064686 10.1021/acs.jmedchem.3c01435 Oxysterols receptor LXR-beta 3
38064686 10.1021/acs.jmedchem.3c01435 Peroxisome proliferator-activated receptor gamma 3
38064686 10.1021/acs.jmedchem.3c01435 Peroxisome proliferator-activated receptor delta 3
38064686 10.1021/acs.jmedchem.3c01435 Peroxisome proliferator-activated receptor alpha 3
38064686 10.1021/acs.jmedchem.3c01435 Retinoic acid receptor gamma 3
38064686 10.1021/acs.jmedchem.3c01435 Retinoic acid receptor beta 3
38064686 10.1021/acs.jmedchem.3c01435 Retinoic acid receptor alpha 3
38064686 10.1021/acs.jmedchem.3c01435 Thyroid hormone receptor beta 3
38064686 10.1021/acs.jmedchem.3c01435 Thyroid hormone receptor alpha 3
38064686 10.1021/acs.jmedchem.3c01435 Nuclear receptor subfamily 4 group A member 2 3
38064686 10.1021/acs.jmedchem.3c01435 ADMET 3

Data from ChEMBL 36 via Core Engine