SCHEMBL1052283

SCHEMBL1052283

O=C(O)CCc1nn(Cc2ccc(F)cc2F)c2cc(C(F)(F)F)ccc12

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AKR1B1 P15121 3/20 0.45
TBXAS1 P24557 1/20 0.43
KCNK3 O14649 2/20 0.42
SLC22A12 Q96S37 1/20 0.41
PTGER4 P35408 1/20 0.41
PTGDR2 Q9Y5Y4 8/20 0.40
CYP1A2 P05177 2/20 0.39
CYP2C9 P11712 2/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2C8 P10632 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2A6 P11509 1/20 0.39
CYP2B6 P20813 1/20 0.39
CYP2C19 P33261 1/20 0.39
PTGDR Q13258 1/20 0.39
PTGER1 P34995 1/20 0.39
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
HSD17B10 Q99714 1/20 0.38
KMO O15229 1/20 0.38

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
SCHEMBL5320464 0.95 AKR1B1 (0.45) AKR1B1TBXAS1KCNK3SLC22A12PTGER4
SCHEMBL5318039 0.93 AKR1B1 (0.43) AKR1B1TBXAS1KCNK3SLC22A12PTGER4
SCHEMBL1050512 0.92 AKR1B1 (0.45) AKR1B1TBXAS1KCNK3PTGER4PTGDR2
SCHEMBL1051660 0.90 AKR1B1 (0.45) AKR1B1TBXAS1SLC22A12PTGER4PTGDR2
SCHEMBL1048464 0.90 SLC22A12 (0.44) AKR1B1TBXAS1SLC22A12PTGDR2CYP1A2
SCHEMBL5322423 0.90 AKR1B1 (0.57) AKR1B1KCNK3PTGDR2CYP1A2CYP2C9
SCHEMBL5323061 0.87 KCNK3 (0.40) AKR1B1KCNK3SLC22A12PTGER4PTGDR2
SCHEMBL1050233 0.87 ALDH1A1 (0.41) AKR1B1KCNK3SLC22A12PTGER4PTGDR2
SCHEMBL5316520 0.85 KCNK3 (0.39) AKR1B1TBXAS1KCNK3SLC22A12PTGER4
SCHEMBL5320470 0.85 TBXAS1 (0.43) AKR1B1TBXAS1SLC22A12PTGDR2CYP1A2

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-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
CN-104011027-A Use of lonidamine analogs for fertility regulation UNIV KANSAS 2014-08-27 CN disclosed
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 3570/4885TBXAS1 853/4885KCNK3 3815/4885
US-20130123296-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR AKR1B1 463/4885TBXAS1 619/4885KCNK3 1808/4885
US-20090197911-A1 LONIDAMINE ANALOGUES AND TREATMENT OF POLYCYSTIC KIDNEY DISEASE PKD1, PKD2, RAF1 AKR1B1 1550/4885TBXAS1 2177/4885KCNK3 145/4885
US-20110060003-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR AKR1B1 463/4885TBXAS1 619/4885KCNK3 1808/4885

“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.