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Temsirolimus

Temsirolimus

SCHEMBL14655780

COC1CC2CC[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](OC(=O)C(C)(CO)CO)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)CC(C)/C=C/C=C/C=C/1C

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Full drug profile on Sugi Atlas →

Known targets — ChEMBL curated mechanism

FKBP1A

The experimentally established mechanism targets of Temsirolimus. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ FKBP1A known ✓ P62942 8/20 0.84
▸ MTOR P42345 8/20 1.00
▸ ABCC3 O15438 2/20 1.00
▸ ABCC4 O15439 2/20 1.00
▸ ABCB11 O95342 2/20 1.00
▸ ABCC2 Q92887 2/20 1.00
▸ KCNE1 P15382 1/20 0.85
▸ KCNQ1 P51787 1/20 0.85
▸ RPTOR Q8N122 1/20 0.85
▸ MLST8 Q9BVC4 1/20 0.85
▸ MAPT P10636 3/20 0.84
▸ ALDH1A1 P00352 1/20 0.84
▸ DYRK1B Q9Y463 1/20 0.83

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
Temsirolimus SCHEMBL13610010 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL12731651 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL16848395 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL16848393 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL15604498 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL18792 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL16786347 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL18104150 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL14117176 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2
Temsirolimus SCHEMBL21960607 1.00 MTOR (1.00) MTORABCC3ABCC4ABCB11ABCC2

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2550964-A1 Temsirolimus for use in the prevention and/or treatment of a delta 9-tetrahydrocannabinol-induced anxiety disorder Universitat Pompeu-Fabra (ES) 2013-01-30 — — EP disclosed
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