Compound Detail

CHEMBL503885

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CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[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(\C)[C@@H](c3cccc4c(C)c[nH]c34)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL503885
Phase	Preclinical
Structure Type	MOL
InChI Key	MYMSKXFGXABEON-OYYFJIJNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1013.3

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C59H84N2O12
MW	1013.32

Activity Summary

EC50 23 meas. best 7.84

IC50 1 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase mTOR CHEMBL2842	IC50	8.3	8.3	5.0	1
Unchecked CHEMBL612545	EC50	7.84	7.4409	14.4	22
Serine/threonine-protein kinase mTOR CHEMBL2842	EC50	7.74	7.74	18.4	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase mTOR	IC50	=	5.0	nM	8.3	Inhibition of mTOR kinase expressed in human HEK293 cells by Western blot analys...	17350953
Unchecked	EC50	=	14.4	nM	7.84	Activation of FKBP12-rapamycin binding domain H2024R stop codon mutant protein i...	17350953
Serine/threonine-protein kinase mTOR	EC50	=	18.4	nM	7.74	Activation of FKBP12-rapamycin binding domain I2021T mutant in african green mon...	17350953
Unchecked	EC50	=	19.3	nM	7.71	Activation of FKBP12-rapamycin binding domain T2068S E2080G stop codon mutant in...	17350953
Unchecked	EC50	=	20.4	nM	7.69	Activation of FKBP12-rapamycin binding domain K2066R D2077G stop codon mutant in...	17350953
Unchecked	EC50	=	20.5	nM	7.69	Activation of wild-type FKBP12-rapamycin binding domain protein in african green...	17350953
Unchecked	EC50	=	22.1	nM	7.66	Activation of FKBP12-rapamycin binding domain T2064I Y2074H K2090R stop codon mu...	17350953
Unchecked	EC50	=	23.0	nM	7.64	Activation of FKBP12-rapamycin binding domain I2017V E2033G stop codon mutant in...	17350953
Unchecked	EC50	=	24.9	nM	7.6	Activation of FKBP12-rapamycin binding domain N2043S stop codon mutant in africa...	17350953
Unchecked	EC50	=	26.0	nM	7.58	Activation of FKBP12-rapamycin binding domain stop codon>Leu mutant in african g...	17350953
Unchecked	EC50	=	28.1	nM	7.55	Activation of FKBP12-rapamycin binding domain I2021V stop codon mutant in africa...	17350953
Unchecked	EC50	=	29.7	nM	7.53	Activation of FKBP12-rapamycin binding domain I2021T K2045E E2049G M2057T E2083K...	17350953
Unchecked	EC50	=	31.4	nM	7.5	Activation of FKBP12-rapamycin binding domain I2021T W2023R K2045L S2112P stop c...	17350953
Unchecked	EC50	=	32.6	nM	7.49	Activation of FKBP12-rapamycin binding domain mutant in african green monkey COS...	17350953
Unchecked	EC50	=	33.4	nM	7.48	Activation of FKBP12-rapamycin binding domain C2085R stop codon mutant in africa...	17350953
Unchecked	EC50	=	39.0	nM	7.41	Activation of FKBP12-rapamycin binding domain M2026V E2049G stop codon mutant in...	17350953
Unchecked	EC50	=	39.1	nM	7.41	Activation of FKBP12-rapamycin binding domain S2069P M2079I stop codon mutant in...	17350953
Unchecked	EC50	=	41.7	nM	7.38	Activation of FKBP12-rapamycin binding domain A2020V I2021T D2096G stop codon mu...	17350953
Unchecked	EC50	=	42.7	nM	7.37	Activation of FKBP12-rapamycin binding domain S2069P stop codon mutant in africa...	17350953
Unchecked	EC50	=	45.1	nM	7.35	Activation of FKBP12-rapamycin binding domain E2067G stop codon mutant in africa...	17350953

Literature References

PubMed	DOI	Target Context	# Activities
17350953	10.1074/jbc.m700498200	Unchecked	31
17350953	10.1074/jbc.m700498200	Serine/threonine-protein kinase mTOR	2

Data from ChEMBL 36 via Core Engine