SCHEMBL22769221

SCHEMBL22769221

C=CCOC(=O)CCC(=O)N[C@@H](CCC(O)=C1C(O)CC(C)(C)CC1O)C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21

nearest known ligand 0.49

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ FOLH1 Q04609 9/20 0.49
▸ CAPN1 P07384 2/20 0.47
▸ CNR1 P21554 3/20 0.45
▸ TDP1 Q9NUW8 1/20 0.45
▸ PRSS1 P07477 2/20 0.43
▸ PRSS2 P07478 2/20 0.43
▸ PRSS3 P35030 2/20 0.43
▸ TPSAB1 Q15661 2/20 0.43
▸ PLG P00747 1/20 0.43
▸ CNR2 P34972 2/20 0.43
▸ F2 P00734 1/20 0.43
▸ PDE6D O43924 1/20 0.42
▸ EGFR P00533 1/20 0.41
▸ ITK Q08881 1/20 0.41

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
SCHEMBL24312519 0.88 FOLH1 (0.48) FOLH1CAPN1CNR1TDP1PRSS1
SCHEMBL22769223 0.86 FOLH1 (0.51) FOLH1CAPN1CNR1TDP1PRSS1
SCHEMBL22768973 0.86 FOLH1 (0.52) FOLH1CAPN1CNR1TDP1PRSS1
SCHEMBL24312523 0.86 FOLH1 (0.52) FOLH1CAPN1CNR1TDP1PRSS1
SCHEMBL24312560 0.86 FOLH1 (0.52) FOLH1CAPN1CNR1TDP1PRSS1
SCHEMBL24312559 0.86 FOLH1 (0.60) FOLH1CAPN1CNR1TDP1PRSS1
SCHEMBL24312562 0.84 FOLH1 (0.54) FOLH1CAPN1CNR1TDP1PRSS1
SCHEMBL22769245 0.78 FOLH1 (0.47) FOLH1CAPN1CNR1PRSS1PRSS2
SCHEMBL22769246 0.78 FOLH1 (0.46) FOLH1CAPN1CNR1PRSS1PRSS2
SCHEMBL22769248 0.75 FOLH1 (0.65) FOLH1CAPN1TDP1PRSS1PRSS2

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
WO-2020246602-A1 TETRA-FUNCTIONAL CHEMICAL PROBE AND METHOD FOR IDENTIFYING TARGET MEMBRANE PROTEIN FROM LIVING CELL OR LIVING TISSUE BY USING SAID PROBE 大塚製薬株式会社 2020-12-10 — — WO disclosed
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