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Compound Detail

CHEMBL4871144

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COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OC[C@@H](O)[C@H](O)COc3cccc2c3)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4871144
Phase Preclinical
Structure Type MOL
InChI Key KMMZNLFAOHLXKG-NXKLTUDVSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

761.9
MW (Da)
6.18
ALogP
11
HBA
2
HBD
142.4
PSA (Ų)
0.25
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H55NO11
MW 761.91
Aromatic Rings 3
Heavy Atoms 55
NP-Likeness 0.80

Activity Summary

Kd 5 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase FKBP5
CHEMBL2052031
 Kd 8.3 8.23 5.0 2
Peptidyl-prolyl cis-trans isomerase FKBP1B
CHEMBL2430
 Kd 8.05 8.05 9.0 1
Peptidyl-prolyl cis-trans isomerase FKBP1A
CHEMBL1902
 Kd 7.66 7.66 22.0 1
Peptidyl-prolyl cis-trans isomerase FKBP4
CHEMBL4050
 Kd 6.29 6.29 513.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase FKBP5 Kd = 5.0 nM 8.3 Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... 33666419
Peptidyl-prolyl cis-trans isomerase FKBP5 Kd = 6.9 nM 8.16 Binding affinity to FKBP51 FK1 domain (unknown origin) assessed as dissociation ... 33666419
Peptidyl-prolyl cis-trans isomerase FKBP1B Kd = 9.0 nM 8.05 Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... 33666419
Peptidyl-prolyl cis-trans isomerase FKBP1A Kd = 22.0 nM 7.66 Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... 33666419
Peptidyl-prolyl cis-trans isomerase FKBP4 Kd = 513.0 nM 6.29 Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsul... 33666419

Literature References

PubMed DOI Target Context # Activities
33666419 10.1021/acs.jmedchem.0c02195 Peptidyl-prolyl cis-trans isomerase FKBP5 5
33666419 10.1021/acs.jmedchem.0c02195 Unchecked 3
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

Data from ChEMBL 36 via Core Engine