Sugi Predict

Sugi Predict / Compounds / SCHEMBL20068166

SCHEMBL20068166

SCHEMBL20068166

CC(C)(C)c1ccc2c(c1)CC(=O)CC2

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2A6 P11509 1/20 0.50
▸ ALDH1A1 P00352 5/20 0.39
▸ NPC1 O15118 1/20 0.39
▸ PLA2G1B P04054 1/20 0.39
▸ NFKB1 P19838 1/20 0.39
▸ CASP3 P42574 1/20 0.39
▸ RAB9A P51151 1/20 0.39
▸ NFKB2 Q00653 1/20 0.39
▸ RELA Q04206 1/20 0.39
▸ SENP8 Q96LD8 1/20 0.39
▸ SENP7 Q9BQF6 1/20 0.39
▸ SENP6 Q9GZR1 1/20 0.39
▸ L3MBTL1 Q9Y468 1/20 0.39
▸ ATG4B Q9Y4P1 1/20 0.39
▸ CYP1A2 P05177 2/20 0.37
▸ CYP3A4 P08684 2/20 0.37
▸ CYP2C9 P11712 2/20 0.37
▸ CYP11B1 P15538 2/20 0.37
▸ CYP11B2 P19099 2/20 0.37
▸ CYP2C19 P33261 2/20 0.37

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
SCHEMBL7797823 0.92 CYP2A6 (0.50) CYP2A6ALDH1A1NPC1PLA2G1BNFKB1
SCHEMBL10203278 0.88 ALDH1A1 (0.41) CYP2A6ALDH1A1NPC1PLA2G1BNFKB1
SCHEMBL6900356 0.86 ALDH1A1 (0.43) ALDH1A1NPC1PLA2G1BNFKB1CASP3
SCHEMBL27843775 0.82 CYP2A6 (0.40) CYP2A6ALDH1A1NPC1PLA2G1BNFKB1
SCHEMBL27843795 0.82 CYP2A6 (0.40) CYP2A6ALDH1A1NPC1PLA2G1BNFKB1
SCHEMBL6903879 0.79 ALDH1A1 (0.44) ALDH1A1NPC1PLA2G1BNFKB1CASP3
SCHEMBL24126858 0.77 CYP11B1 (0.56) CYP2A6ALDH1A1NPC1PLA2G1BNFKB1
SCHEMBL6903925 0.77 ALDH1A1 (0.43) ALDH1A1NPC1PLA2G1BNFKB1CASP3
SCHEMBL3847559 0.76 CYP2A6 (0.54) CYP2A6ALDH1A1RAB9ACYP1A2CYP3A4
SCHEMBL10627376 0.75 TRPV1 (0.47) ALDH1A1HPGDALOX15HSD17B10TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2018068357-A1 NOVEL SIRT2 PROTEIN INHIBITOR AND PHARMACEUTICAL USE THEREOF 西华大学 2018-04-19 — — WO disclosed
US-9802937-B2 Substituted pyrazolo{4,3-D}pyrimidines as kinase inhibitors ORIGENIS GMBH (DE) 2017-10-31 — — US disclosed
US-9637491-B2 Pyrazolo[4,3-D]pyrimidines as kinase inhibitors ORIGENIS GMBH (DE) 2017-05-02 — — US disclosed
US-20150266882-A1 PYRAZOLO[4,3-D]PYRIMIDINES AS KINASE INHIBITORS ORIGENIS GMBH (DE) 2015-09-24 — — US disclosed
US-8367709-B2 Dipeptide analogs as coagulation factor inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-02-05 — — US disclosed
US-8349828-B2 Azatricyclic antibiotic compounds ACTELION PHARMACEUTICALS LTD. (CH) 2013-01-08 — — US disclosed
US-20120329780-A1 Novel kinase inhibitors ORIGENIS GMBH (DE) 2012-12-27 — — US disclosed
CN-102282484-A Inversely dispersive retardation film, and liquid crystal display device comprising same — 2011-12-14 — — CN 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-20150266882-A1 PYRAZOLO[4,3-D]PYRIMIDINES AS KINASE INHIBITORS LRRK2, MYLK2, MYLK CYP2A6 3749/4885ALDH1A1 3674/4885NPC1 4727/4885
US-20120329780-A1 Novel kinase inhibitors LRRK2, MYLK2, MYLK CYP2A6 4092/4885ALDH1A1 4333/4885NPC1 4398/4885

“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.