Sugi Predict

Sugi Predict / Compounds / SCHEMBL805306

SCHEMBL805306

SCHEMBL805306

CC(C)(C)OC(=O)NNC(=O)c1cc(F)ccc1F

nearest known ligand 0.53

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ CES2 O00748 2/20 0.46
▸ CES1 P23141 2/20 0.46
▸ TAS1R3 Q7RTX0 1/20 0.44
▸ TAS1R1 Q7RTX1 1/20 0.44
▸ TAS1R2 Q8TE23 1/20 0.44
▸ NPC1 O15118 2/20 0.42
▸ SMN1; SMN2 Q16637 2/20 0.42
▸ L3MBTL1 Q9Y468 1/20 0.40
▸ LMNA P02545 2/20 0.40
▸ APLNR P35414 1/20 0.40
▸ PKM P14618 1/20 0.40
▸ RAB9A P51151 1/20 0.40
▸ POLB P06746 1/20 0.40
▸ CLK1 P49759 1/20 0.39
▸ GAA P10253 3/20 0.39
▸ ALDH1A1 P00352 2/20 0.39
▸ P2RX3 P56373 1/20 0.39
▸ STAT3 P40763 1/20 0.38

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
SCHEMBL1693101 0.86 AAK1 (0.45) NPC1SMN1; SMN2LMNAAPLNRRAB9A
SCHEMBL30228161 0.83 L3MBTL1 (0.39) NPC1SMN1; SMN2L3MBTL1LMNAAPLNR
SCHEMBL24014319 0.83 L3MBTL1 (0.39) NPC1SMN1; SMN2L3MBTL1LMNAAPLNR
SCHEMBL1692763 0.82 GRM5 (0.44) NPC1SMN1; SMN2LMNARAB9APOLB
SCHEMBL25216495 0.82 KCNQ3 (0.43) LMNAPOLBP2RX3
SCHEMBL5147731 0.82 NPC1 (0.59) NPC1SMN1; SMN2LMNARAB9APOLB
SCHEMBL7081255 0.82 LMNA (0.49) CES2CES1TAS1R3TAS1R1TAS1R2
SCHEMBL4507762 0.79 GAA (0.43) NPC1SMN1; SMN2L3MBTL1LMNARAB9A
SCHEMBL2107820 0.78 GAA (0.51) SMN1; SMN2RAB9APOLBGAAALDH1A1
SCHEMBL28736432 0.77 CRBN (0.40) NPC1SMN1; SMN2L3MBTL1LMNAAPLNR

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 6 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8796460-B2 Compounds for inhibiting KSP kinesin activity Mercky Sharp & Dohme Corp. (US) 2014-08-05 — — US disclosed
US-20120070370-A1 SPIRO 1,3,4-THIADIAZOLINE DERIVATIVES AS KSP INHIBITORS MERCK SHARP & DOHME CORP. 2012-03-22 — — US disclosed
US-20110171172-A1 COMPOUNDS FOR INHIBITING KSP KINESIN ACTIVITY MERCK SHARP & DOHME CORP. 2011-07-14 — — US disclosed
US-20110123435-A1 COMPOUNDS FOR INHIBITING KSP KINESIN ACTIVITY MERCK SHARP & DOHME LLC 2011-05-26 — — US disclosed
WO-2010132520-A1 SPIRO 1,3,4-THIADIAZOLINE DERIVATIVES AS KSP INHIBITORS SCHERING CORPORATION (US) 2010-11-18 — — WO disclosed
WO-2009061595-A1 COMPOUNDS FOR INHIBITING KSP KINESIN ACTIVITY SCHERING CORPORATION (US) 2009-05-14 — — WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (3 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20120070370-A1 SPIRO 1,3,4-THIADIAZOLINE DERIVATIVES AS KSP INHIBITORS KIF2C, SKP1, KIF5B CES2 3632/4885CES1 1767/4885TAS1R3 3213/4885
US-20110123435-A1 COMPOUNDS FOR INHIBITING KSP KINESIN ACTIVITY KIF5B, KIF2C, KIFC1 CES2 3392/4885CES1 2203/4885TAS1R3 4483/4885
US-20110171172-A1 COMPOUNDS FOR INHIBITING KSP KINESIN ACTIVITY KIF5B, KIF2C, KIFC1 CES2 3579/4885CES1 2491/4885TAS1R3 4489/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.