Sugi Predict

Sugi Predict / Compounds / SCHEMBL552256

SCHEMBL552256

SCHEMBL552256

O=C1NC2(CCNCC2)Oc2ccccc21

nearest known ligand 0.74

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 2/20 0.74
▸ HDAC3 O15379 1/20 0.52
▸ HDAC4 P56524 1/20 0.52
▸ HDAC1 Q13547 1/20 0.52
▸ HDAC7 Q8WUI4 1/20 0.52
▸ HDAC2 Q92769 1/20 0.52
▸ HDAC10 Q969S8 1/20 0.52
▸ HDAC11 Q96DB2 1/20 0.52
▸ HDAC8 Q9BY41 1/20 0.52
▸ HDAC6 Q9UBN7 1/20 0.52
▸ HDAC9 Q9UKV0 1/20 0.52
▸ HDAC5 Q9UQL6 1/20 0.52
▸ OPRD1 P41143 11/20 0.46
▸ KCNH2 Q12809 8/20 0.46
▸ OPRK1 P41145 5/20 0.46
▸ PLA2G1B P04054 1/20 0.45
▸ ATG4B Q9Y4P1 1/20 0.45
▸ KDM4E B2RXH2 1/20 0.41
▸ MEN1 O00255 1/20 0.41
▸ NPC1 O15118 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
SCHEMBL27175930 0.87 ALDH1A1 (0.90) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL7508014 0.85 ALDH1A1 (1.00) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL29425214 0.85 ALDH1A1 (1.00) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL554474 0.82 ALDH1A1 (0.51) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL552228 0.79 HDAC3 (0.57) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL551413 0.79 HDAC3 (0.57) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL551727 0.79 HDAC3 (0.60) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL9963296 0.77 ALDH1A1 (0.63) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL13257943 0.76 HTR2C (0.45) ALDH1A1HDAC3HDAC4HDAC1HDAC7
SCHEMBL1681014 0.76 HDAC3 (0.54) ALDH1A1HDAC3HDAC4HDAC1HDAC7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9168248-B2 Spiro compounds useful as inhibitors of stearoyl-coenzyme A delta-9 desaturase MERCK CANADA INC. (CA) 2015-10-27 — — US disclosed
EP-2398809-B1 NOVEL SPIRO COMPOUNDS USEFUL AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK CANADA INC (CA) 2015-07-08 — — EP disclosed
US-20140178503-A1 CYCLOHEXYL UREA MODULATORS OF D2 RECEPTORS AND/OR D3 RECEPTORS AUSPEX PHARMACEUTICALS, INC. (US) 2014-06-26 — — US disclosed
US-8575167-B2 Spiro compounds having stearoyl-CoA desaturase action TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-11-05 — — US disclosed
US-8110570-B2 Modulators of acetyl-coenzyme A carboxylase and methods of use thereof CROPSOLUTION, INC. (US) 2012-02-07 — — US disclosed
EP-2398809-A1 NOVEL SPIRO COMPOUNDS USEFUL AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE Merck Canada Inc. (CA) 2011-12-28 — — EP disclosed
US-20110312952-A1 NOVEL SPIRO COMPOUNDS USEFUL AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK CANADA INC. 2011-12-22 — — US disclosed
EP-2310015-A1 MODULATORS OF ACETYL-COENZYME A CARBOXYLASE AND METHODS OF USE THEREOF Cropsolution, Inc. (US) 2011-04-20 — — EP disclosed
WO-2010094120-A1 NOVEL SPIRO COMPOUNDS USEFUL AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE MERCK FROSST CANADA LTD. (CA) 2010-08-26 — — WO disclosed
US-20100113418-A1 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-05-06 — — US disclosed
US-20100113418-A1 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-05-06 — — US disclosed
US-20100113418-A1 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-05-06 — — US disclosed
US-20100069351-A1 SPIRO COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-03-18 — — US disclosed
WO-2010008521-A1 MODULATORS OF ACETYL-COENZYME A CARBOXYLASE AND METHODS OF USE THEREOF CROPSOLUTION, INC. (US) 2010-01-21 — — WO disclosed
US-20100009982-A1 Modulators of Acetyl-Coenzyme A Carboxylase and Methods of Use Thereof CROPSOLUTION, INC. 2010-01-14 — — US disclosed
EP-2123652-A1 HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2009-11-25 — — EP disclosed
EP-2123652-A1 HETEROCYCLIC COMPOUND Takeda Pharmaceutical Company Limited (JP) 2009-11-25 — — EP 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 (5 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-20110312952-A1 NOVEL SPIRO COMPOUNDS USEFUL AS INHIBITORS OF STEAROYL-COENZYME A DELTA-9 DESATURASE SCD, SCD5, SREBF1 ALDH1A1 300/4885HDAC3 622/4885HDAC4 1517/4885
US-20100069351-A1 SPIRO COMPOUND AND USE THEREOF SCD, SPR, SCD5 ALDH1A1 535/4885HDAC3 130/4885HDAC4 764/4885
US-20100009982-A1 Modulators of Acetyl-Coenzyme A Carboxylase and Methods of Use Thereof ACACA, ACAT1, ACACB ALDH1A1 476/4885HDAC3 130/4885HDAC4 343/4885
US-20100113418-A1 HETEROCYCLIC COMPOUND ACACA, ACAT1, CPT1B ALDH1A1 503/4885HDAC3 386/4885HDAC4 858/4885
US-20140178503-A1 CYCLOHEXYL UREA MODULATORS OF D2 RECEPTORS AND/OR D3 RECEPTORS UTS2R, VDR, PTGDR ALDH1A1 2454/4885HDAC3 871/4885HDAC4 2196/4885

“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.