SCHEMBL996501

SCHEMBL996501

O=C(O)C=Cc1nn(Cc2ccc(Cl)cc2F)c2ccc(C(F)(F)F)cc12

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1B1 P15121 2/20 0.43
PTGER4 P35408 1/20 0.41
NR1H2 P55055 1/20 0.41
NR1H3 Q13133 1/20 0.41
ENPP2 Q13822 2/20 0.40
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C9 P11712 1/20 0.39
TSHR P16473 1/20 0.39
PMP22 Q01453 1/20 0.39
HIF1A Q16665 1/20 0.39
NPSR1 Q6W5P4 1/20 0.39
VNN1 O95497 1/20 0.39
PTGDR2 Q9Y5Y4 3/20 0.38
ESRRA P11474 1/20 0.38
PDE5A O76074 1/20 0.37
PDE9A O76083 1/20 0.37
GUCY1A1 Q02108 1/20 0.36
GUCY1B1 Q02153 1/20 0.36

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
SCHEMBL4102096 1.00 AKR1B1 (0.43) AKR1B1PTGER4NR1H2NR1H3ENPP2
SCHEMBL1045159 0.92 ENPP2 (0.46) AKR1B1PTGER4NR1H2NR1H3ENPP2
SCHEMBL1045158 0.92 ENPP2 (0.46) AKR1B1PTGER4NR1H2NR1H3ENPP2
SCHEMBL1049045 0.91 NPSR1 (0.49) AKR1B1ENPP2CYP1A2CYP3A4CYP2D6
SCHEMBL1049044 0.91 NPSR1 (0.49) AKR1B1ENPP2CYP1A2CYP3A4CYP2D6
SCHEMBL1046109 0.91 ENPP2 (0.45) AKR1B1NR1H2NR1H3ENPP2CYP1A2
SCHEMBL1046110 0.91 ENPP2 (0.45) AKR1B1NR1H2NR1H3ENPP2CYP1A2
SCHEMBL1050812 0.90 KCNK3 (0.41) AKR1B1PTGER4ENPP2CYP1A2CYP3A4
SCHEMBL1050810 0.90 KCNK3 (0.41) AKR1B1PTGER4ENPP2CYP1A2CYP3A4
SCHEMBL4092670 0.89 NR1H2 (0.40) AKR1B1PTGER4NR1H2NR1H3ENPP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1786424-A2 LONIDAMINE ANALOGUES AND THEIR USE IN MALE CONTRACEPTION AND CANCER TREATMENT The University of Kansas (US) 2007-05-23 EP claimed
US-20060047126-A1 Lonidamine analogues and their use in male contraception and cancer treatment NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2006-03-02 US claimed
WO-2006023704-A2 LONIDAMINE ANALOGUES AND THEIR USE IN MALE CONTRACEPTION AND CANCER TREATMENT UNIVERSITY OF KANSAS (US) 2006-03-02 WO claimed
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
EP-2451783-A2 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT University Of Kansas (US) 2012-05-16 EP disclosed
US-20110060003-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT UNIVERSITY OF KANSAS 2011-03-10 US disclosed
WO-2011005759-A2 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT UNIVERSITY OF KANSAS (US) 2011-01-13 WO 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 (4 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-20060047126-A1 Lonidamine analogues and their use in male contraception and cancer treatment TRAP1, HSPE1, HSF1 AKR1B1 3570/4885PTGER4 2999/4885NR1H2 2448/4885
US-20130123296-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR AKR1B1 463/4885PTGER4 2483/4885NR1H2 746/4885
US-20090197911-A1 LONIDAMINE ANALOGUES AND TREATMENT OF POLYCYSTIC KIDNEY DISEASE PKD1, PKD2, RAF1 AKR1B1 1550/4885PTGER4 2890/4885NR1H2 2464/4885
US-20110060003-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR AKR1B1 463/4885PTGER4 2483/4885NR1H2 746/4885

“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.