Sugi Predict

Sugi Predict / Compounds / SCHEMBL31573

SCHEMBL31573

SCHEMBL31573

CC(C)COc1ccc(-c2ccc(OCC(C)C)c(C#N)c2)cc1C#N

nearest known ligand 0.76

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ XDH P47989 7/20 0.69
▸ SLC22A12 Q96S37 1/20 0.69
▸ AAK1 Q2M2I8 2/20 0.59
▸ CYP3A4 P08684 1/20 0.59
▸ ABCC4 O15439 1/20 0.57
▸ ABCB11 O95342 1/20 0.57
▸ PGR P06401 1/20 0.57
▸ CHRM1 P11229 1/20 0.57
▸ PDE4A P27815 1/20 0.57
▸ BLVRB P30043 1/20 0.57
▸ TARBP2 Q15633 1/20 0.57
▸ HDAC6 Q9UBN7 1/20 0.57
▸ ABCG2 Q9UNQ0 1/20 0.57

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
SCHEMBL12034444 0.87 XDH (0.57) XDHSLC22A12AAK1CYP3A4ABCC4
SCHEMBL31019133 0.85 XDH (0.53) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL2344031 0.85 XDH (0.53) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL13182575 0.85 XDH (0.53) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL301279 0.83 XDH (0.52) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL6052309 0.83 ALDH1A1 (0.63) XDHSLC22A12AAK1
SCHEMBL31571 0.83 AAK1 (0.57) XDHSLC22A12AAK1
SCHEMBL31602 0.83 XDH (0.52) XDHSLC22A12ABCC4ABCB11PGR
SCHEMBL28324542 0.82 XDH (0.59) XDHSLC22A12
Hydrochloric Acid SCHEMBL7861742 0.82 ALDH1A1 (0.66) XDHSLC22A12AAK1

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-8952174-B2 Process for producing phenyl-substituted heterocyclic derivative through coupling using transition metal catalyst TEIJIN PHARMA LIMITED (JP) 2015-02-10 — — US disclosed
US-8916714-B2 Method for producing phenyl-substituted heterocyclic derivative by means of coupling method using palladium compound TEIJIN PHARMA LIMITED (JP) 2014-12-23 — — US disclosed
US-20130158272-A1 METHOD FOR PRODUCING PHENYL-SUBSTITUTED HETEROCYCLIC DERIVATIVE BY MEANS OF COUPLING METHOD USING PALLADIUM COMPOUND TEIJIN PHARMA LIMITED (JP) 2013-06-20 — — US disclosed
WO-2012026565-A1 METHOD FOR PRODUCING PHENYL-SUBSTITUTED HETEROCYCLIC DERIVATIVE BY MEANS OF COUPLING METHOD USING A PALLADIUM COMPOUND 帝人ファーマ株式会社 (JP) 2012-03-01 — — WO disclosed
US-20110313169-A1 PROCESS FOR PRODUCING PHENYL-SUBSTITUTED HETEROCYCLIC DERIVATIVE THROUGH COUPLING USING TRANSITION METAL CATALYST TEIJIN PHARMA LIMITED (JP) 2011-12-22 — — US disclosed
WO-2010098428-A1 PROCESS FOR PRODUCING PHENYL-SUBSTITUTED HETEROCYCLIC DERIVATIVE THROUGH COUPLING USING TRANSITION METAL CATALYST 帝人ファーマ株式会社 (JP) 2010-09-02 — — 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 (2 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-20110313169-A1 PROCESS FOR PRODUCING PHENYL-SUBSTITUTED HETEROCYCLIC DERIVATIVE THROUGH COUPLING USING TRANSITION METAL CATALYST XDH, PAH, HPRT1 XDH 1/4885SLC22A12 890/4885AAK1 2535/4885
US-20130158272-A1 METHOD FOR PRODUCING PHENYL-SUBSTITUTED HETEROCYCLIC DERIVATIVE BY MEANS OF COUPLING METHOD USING PALLADIUM COMPOUND XDH, AOC1, PAH XDH 1/4885SLC22A12 1513/4885AAK1 3363/4885

“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.