Sugi Predict

Sugi Predict / Compounds / SCHEMBL4098543

SCHEMBL4098543

SCHEMBL4098543

O=C(O)/C=C/c1nn(Cc2ccc(F)cc2F)c2cc(OC(F)(F)F)ccc12

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KCNK3 O14649 1/20 0.42
▸ F2RL3 Q96RI0 2/20 0.41
▸ RORC P51449 2/20 0.40
▸ ENPP2 Q13822 1/20 0.40
▸ ESR1 P03372 2/20 0.39
▸ ALOX5AP P20292 5/20 0.38
▸ PTGDR2 Q9Y5Y4 2/20 0.36
▸ GSK3B P49841 2/20 0.36
▸ BACE1 P56817 2/20 0.36
▸ IP6K1 Q92551 1/20 0.36
▸ IP6K3 Q96PC2 1/20 0.36
▸ IP6K2 Q9UHH9 1/20 0.36
▸ CYP1A2 P05177 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ CYP2C8 P10632 1/20 0.35
▸ CYP2D6 P10635 1/20 0.35
▸ CYP2A6 P11509 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ CYP2B6 P20813 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35

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
SCHEMBL1083530 1.00 KCNK3 (0.42) KCNK3F2RL3RORCENPP2ESR1
SCHEMBL1081631 0.91 ALOX5AP (0.39) KCNK3F2RL3RORCENPP2ESR1
SCHEMBL1049346 0.91 ALOX5AP (0.43) KCNK3RORCENPP2ESR1ALOX5AP
SCHEMBL4098769 0.91 ENPP2 (0.44) RORCENPP2ALOX5APCYP1A2CYP3A4
SCHEMBL1049344 0.91 ALOX5AP (0.43) KCNK3RORCENPP2ESR1ALOX5AP
SCHEMBL1050357 0.91 ENPP2 (0.44) RORCENPP2ALOX5APCYP1A2CYP3A4
SCHEMBL1049936 0.91 ENPP2 (0.42) F2RL3RORCENPP2ESR1CYP1A2
SCHEMBL1081633 0.91 ALOX5AP (0.39) KCNK3F2RL3RORCENPP2ESR1
SCHEMBL4101180 0.91 ENPP2 (0.42) F2RL3RORCENPP2ESR1CYP1A2
SCHEMBL4109351 0.90 F2RL3 (0.43) KCNK3F2RL3RORCENPP2ALOX5AP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130123296-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT THE UNIVERSITY OF KANSAS (US) 2013-05-16 — — US disclosed
US-8377958-B2 Lonidamine analogues for fertility management THE UNIVERSITY OF KANSAS (US) 2013-02-19 — — US disclosed
US-8362031-B2 Lonidamine analogues and treatment of polycystic kidney disease UNIVERSITY OF KANSAS (US) 2013-01-29 — — US disclosed
US-20110060003-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT UNIVERSITY OF KANSAS 2011-03-10 — — US disclosed
US-20090197911-A1 LONIDAMINE ANALOGUES AND TREATMENT OF POLYCYSTIC KIDNEY DISEASE NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2009-08-06 — — US 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-20130123296-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR KCNK3 1808/4885F2RL3 1467/4885RORC 4790/4885
US-20090197911-A1 LONIDAMINE ANALOGUES AND TREATMENT OF POLYCYSTIC KIDNEY DISEASE PKD1, PKD2, RAF1 KCNK3 145/4885F2RL3 2091/4885RORC 4621/4885
US-20110060003-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR KCNK3 1808/4885F2RL3 1467/4885RORC 4790/4885

“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.