SCHEMBL1049586

SCHEMBL1049586

O=C(O)C=Cc1nn(Cc2ccc(F)cc2F)c2cc(F)ccc12

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ENPP2 Q13822 2/20 0.46
PTGDR2 Q9Y5Y4 5/20 0.42
CYP1A2 P05177 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2C8 P10632 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2A6 P11509 1/20 0.41
CYP2C9 P11712 1/20 0.41
CYP2B6 P20813 1/20 0.41
CYP2C19 P33261 1/20 0.41
PTGDR Q13258 1/20 0.41
AKR1B1 P15121 1/20 0.40
SLC22A12 Q96S37 1/20 0.40
TDO2 P48775 1/20 0.39
PTGER1 P34995 3/20 0.39
KCNK3 O14649 2/20 0.37
KDM4E B2RXH2 1/20 0.36
HTT P42858 1/20 0.36
ALDH1A1 P00352 1/20 0.35
HDAC1 Q13547 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
SCHEMBL1049585 1.00 ENPP2 (0.46) ENPP2PTGDR2CYP1A2CYP3A4CYP2C8
SCHEMBL1050051 0.92 ENPP2 (0.56) ENPP2PTGDR2CYP1A2CYP3A4CYP2C8
SCHEMBL1051655 0.92 ENPP2 (0.54) ENPP2PTGDR2CYP1A2CYP3A4CYP2D6
SCHEMBL1047075 0.92 PTGDR2 (0.43) ENPP2PTGDR2CYP1A2CYP3A4CYP2C8
SCHEMBL12693798 0.92 ENPP2 (0.43) ENPP2PTGDR2CYP1A2CYP3A4CYP2C8
SCHEMBL5318952 0.92 ENPP2 (0.43) ENPP2PTGDR2CYP1A2CYP3A4CYP2C8
SCHEMBL5318950 0.92 ENPP2 (0.43) ENPP2PTGDR2CYP1A2CYP3A4CYP2C8
SCHEMBL1051657 0.92 ENPP2 (0.54) ENPP2PTGDR2CYP1A2CYP3A4CYP2D6
SCHEMBL1050476 0.92 ENPP2 (0.52) ENPP2PTGDR2CYP1A2CYP3A4CYP2C8
SCHEMBL1050478 0.92 ENPP2 (0.52) ENPP2PTGDR2CYP1A2CYP3A4CYP2C8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2502624-A1 Lonidamine analogues and their use in male contraception and cancer treatment THE UNIVERSITY OF KANSAS (US) 2012-09-26 EP claimed
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 ENPP2 1618/4885PTGDR2 3663/4885CYP1A2 3302/4885
US-20130123296-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR ENPP2 1075/4885PTGDR2 828/4885CYP1A2 348/4885
US-20090197911-A1 LONIDAMINE ANALOGUES AND TREATMENT OF POLYCYSTIC KIDNEY DISEASE PKD1, PKD2, RAF1 ENPP2 3917/4885PTGDR2 1364/4885CYP1A2 4345/4885
US-20110060003-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR ENPP2 1075/4885PTGDR2 828/4885CYP1A2 348/4885

“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.