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Compound Detail

CHEMBL4876664

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COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876664
Phase Preclinical
Structure Type MOL
InChI Key GKYACUAIJLXSDB-YGCWAPBFSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

703.9
MW (Da)
7.70
ALogP
9
HBA
0
HBD
102.0
PSA (Ų)
0.15
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H53NO9
MW 703.87
Aromatic Rings 3
Heavy Atoms 51
NP-Likeness -0.13

Activity Summary

Kd 6 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase FKBP5
CHEMBL2052031
 Kd 7.08 7.08 83.0 2
Peptidyl-prolyl cis-trans isomerase FKBP1B
CHEMBL2430
 Kd 6.69 6.69 203.0 2
Peptidyl-prolyl cis-trans isomerase FKBP1A
CHEMBL1902
 Kd 6.58 6.58 263.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase FKBP5 Kd = 83.0 nM 7.08 Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... 33666419
Peptidyl-prolyl cis-trans isomerase FKBP5 Kd = 83.0 nM 7.08 Binding affinity to FKBP51 (unknown origin) assessed as dissociation constant by... 38754142
Peptidyl-prolyl cis-trans isomerase FKBP1B Kd = 203.0 nM 6.69 Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... 33666419
Peptidyl-prolyl cis-trans isomerase FKBP1B Kd = 203.0 nM 6.69 Binding affinity to human FKBP12.6 assessed as dissociation constant incubated f... 38754142
Peptidyl-prolyl cis-trans isomerase FKBP1A Kd = 263.0 nM 6.58 Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... 33666419
Peptidyl-prolyl cis-trans isomerase FKBP1A Kd = 263.0 nM 6.58 Binding affinity to FKBP12 (unknown origin) assessed as dissociation constant by... 38754142

Literature References

PubMed DOI Target Context # Activities
33666419 10.1021/acs.jmedchem.0c02195 Unchecked 3
33666419 10.1021/acs.jmedchem.0c02195 Peptidyl-prolyl cis-trans isomerase FKBP5 1
33666419 10.1021/acs.jmedchem.0c02195 Peptidyl-prolyl cis-trans isomerase FKBP4 1
33666419 10.1021/acs.jmedchem.0c02195 Peptidyl-prolyl cis-trans isomerase FKBP1A 1
33666419 10.1021/acs.jmedchem.0c02195 Peptidyl-prolyl cis-trans isomerase FKBP1B 1
38754142 10.1016/j.ejmech.2024.116501 Peptidyl-prolyl cis-trans isomerase FKBP5 1
38754142 10.1016/j.ejmech.2024.116501 Peptidyl-prolyl cis-trans isomerase FKBP4 1
38754142 10.1016/j.ejmech.2024.116501 Peptidyl-prolyl cis-trans isomerase FKBP1A 1
38754142 10.1016/j.ejmech.2024.116501 Peptidyl-prolyl cis-trans isomerase FKBP1B 1

Data from ChEMBL 36 via Core Engine