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Compound Detail

CHEMBL2146901

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Cc1cc2c(cc1-n1nnc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2146901
Phase Preclinical
Structure Type MOL
InChI Key QSRQAKVNYDAVIT-UHFFFAOYSA-N
2
Targets
7
Activities
3
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
4.78
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N3O2
MW 363.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.66

Activity Summary

EC50 3 meas. best 6.84
Kd 3 meas. best 6.55
IC50 1 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Retinoic acid receptor RXR-alpha
CHEMBL2061
 EC50 6.84 6.84 143.0 3
Retinoic acid receptor RXR-alpha
CHEMBL2061
 Kd 6.55 6.175 280.0 2
RXR alpha/PPAR gamma
CHEMBL2111394
 Kd 6.48 6.48 330.0 1
RXR alpha/PPAR gamma
CHEMBL2111394
 IC50 6.37 6.37 431.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Retinoic acid receptor RXR-alpha EC50 = 143.0 nM 6.84 Partial agonist activity at RXRalpha expressed in human Cos1 cells after 18 hrs ... 24900488
Retinoic acid receptor RXR-alpha EC50 = 143.0 nM 6.84 Partial agonist activity at RXRalpha (unknown origin) expressed in COS1 cells af... 23391145
Retinoic acid receptor RXR-alpha EC50 = 143.0 nM 6.84 Agonist activity at human RXRalpha expressed in African green monkey COS1 cells ... 31160175
Retinoic acid receptor RXR-alpha Kd = 280.0 nM 6.55 Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escher... 36923911
RXR alpha/PPAR gamma Kd = 330.0 nM 6.48 Binding affinity to human PPARgamma-LBD (206 to 477 residues)/human RXRalpha-LBD... 36923911
RXR alpha/PPAR gamma IC50 = 431.4 nM 6.37 Displacement of CU-6PMN from human PPARgamma-LBD (206 to 477 residues)/human RXR... 36923911
Retinoic acid receptor RXR-alpha Kd = 1590.0 nM 5.8 Binding affinity to human RXRalpha-LBD (224 to 462 residues) expressed in Escher... 36923911

Literature References

PubMed DOI Target Context # Activities
24900488 10.1021/ml300055n Mus musculus 22
24900488 10.1021/ml300055n Rattus norvegicus 9
31160175 10.1016/j.bmcl.2019.05.050 ADMET 9
23391145 10.1021/jm400033f Retinoic acid receptor RXR-alpha 8
36923911 10.1021/acsmedchemlett.2c00509 Retinoic acid receptor RXR-alpha 8
36923911 10.1021/acsmedchemlett.2c00509 RXR alpha/PPAR gamma 5
24900488 10.1021/ml300055n Retinoic acid receptor RXR-alpha 4
24900488 10.1021/ml300055n Retinoic acid receptor RXR-beta 2
24900488 10.1021/ml300055n Retinoic acid receptor RXR-gamma 2
31160175 10.1016/j.bmcl.2019.05.050 Retinoic acid receptor RXR-alpha 2
24900488 10.1021/ml300055n Peroxisome proliferator-activated receptor gamma 1
24900488 10.1021/ml300055n RXR alpha/PPAR gamma 1
24900488 10.1021/ml300055n Oxysterols receptor LXR-alpha 1
24900488 10.1021/ml300055n Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha 1
24900488 10.1021/ml300055n Serum 1
31160175 10.1016/j.bmcl.2019.05.050 No relevant target 1

Data from ChEMBL 36 via Core Engine