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Compound Detail

CHEMBL5431157

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CO[C@H]1C[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](OC)C2)C[C@@H](OC)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431157
Phase Preclinical
Structure Type MOL
InChI Key BLFAIXPYVCRLSD-IBSUAFAJSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

930.2
MW (Da)
6.63
ALogP
13
HBA
3
HBD
187.6
PSA (Ų)
0.14
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C52H83NO13
MW 930.23
Aromatic Rings 0
Heavy Atoms 66
NP-Likeness 1.79

Activity Summary

IC50 1 meas. best 9.43
Kd 1 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
mTORC1
CHEMBL4296661
 IC50 9.43 9.43 0.4 1
Unchecked
CHEMBL612545
 Kd 6.15 6.15 701.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
mTORC1 IC50 = 0.37 nM 9.43 Inhibition of mTORC1 in human MDA-MB-468 cells assessed as reduction in P70S6K p... 36533617
Unchecked Kd = 701.0 nM 6.15 Displacement of Cy5 modified rapamycin from GST tagged FKBP12 (1 to 108 residues... 36533617

Literature References

PubMed DOI Target Context # Activities
36533617 10.1021/acs.jmedchem.2c01658 mTORC1 2
36533617 10.1021/acs.jmedchem.2c01658 Unchecked 2
36533617 10.1021/acs.jmedchem.2c01658 FKBP12A/mTOR 1

Data from ChEMBL 36 via Core Engine