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Compound Detail

CHEMBL5634031

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C[C@@H]1/C=C/CC/C=C/C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](O)[C@H]2O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5634031
Phase Preclinical
Structure Type MOL
InChI Key PSAJCYLXNSDJCJ-NXQCLTBJSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

675.9
MW (Da)
3.40
ALogP
10
HBA
4
HBD
170.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H57NO10
MW 675.86
Aromatic Rings 0
Heavy Atoms 48
NP-Likeness 1.92

Activity Summary

Kd 4 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peptidyl-prolyl cis-trans isomerase FKBP1A
CHEMBL1902
 Kd 10.52 10.52 0.0 1
Peptidyl-prolyl cis-trans isomerase FKBP1B
CHEMBL2430
 Kd 9.42 9.42 0.4 1
Peptidyl-prolyl cis-trans isomerase FKBP4
CHEMBL4050
 Kd 8.92 8.92 1.2 1
Peptidyl-prolyl cis-trans isomerase FKBP5
CHEMBL2052031
 Kd 8.17 8.17 6.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peptidyl-prolyl cis-trans isomerase FKBP1A Kd = 0.03 nM 10.52 Binding affinity to human FKBP12 expressed in Escherichia coli BL21 DE3 Gold ass... 38582133
Peptidyl-prolyl cis-trans isomerase FKBP1B Kd = 0.38 nM 9.42 Binding affinity to human FKBP12.6 expressed in Escherichia coli BL21 DE3 Gold a... 38582133
Peptidyl-prolyl cis-trans isomerase FKBP4 Kd = 1.2 nM 8.92 Binding affinity to human FKBP52 FK1 domain expressed in Escherichia coli BL21 D... 38582133
Peptidyl-prolyl cis-trans isomerase FKBP5 Kd = 6.7 nM 8.17 Binding affinity to human FKBP51 FK1 domain expressed in Escherichia coli BL21 D... 38582133

Literature References

PubMed DOI Target Context # Activities
38582133 10.1016/j.bmcl.2024.129728 Unchecked 15
38582133 10.1016/j.bmcl.2024.129728 Peptidyl-prolyl cis-trans isomerase FKBP1A 1
38582133 10.1016/j.bmcl.2024.129728 Peptidyl-prolyl cis-trans isomerase FKBP1B 1
38582133 10.1016/j.bmcl.2024.129728 Peptidyl-prolyl cis-trans isomerase FKBP5 1
38582133 10.1016/j.bmcl.2024.129728 Peptidyl-prolyl cis-trans isomerase FKBP4 1

Data from ChEMBL 36 via Core Engine