SCHEMBL1047075

SCHEMBL1047075

Cc1ccc2c(C=CC(=O)O)nn(Cc3ccc(F)cc3F)c2c1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGDR2 Q9Y5Y4 8/20 0.43
ENPP2 Q13822 1/20 0.43
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2C8 P10632 1/20 0.42
CYP2D6 P10635 1/20 0.42
CYP2A6 P11509 1/20 0.42
CYP2C9 P11712 1/20 0.42
CYP2B6 P20813 1/20 0.42
CYP2C19 P33261 1/20 0.42
PTGDR Q13258 1/20 0.42
PTGER1 P34995 3/20 0.40
SLC22A12 Q96S37 1/20 0.39
AKR1B1 P15121 1/20 0.37
ALDH1A1 P00352 1/20 0.37
PKM P14618 1/20 0.37
PKLR P30613 1/20 0.37
KCNK3 O14649 1/20 0.36
AKR1C3 P42330 1/20 0.36
TDO2 P48775 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
SCHEMBL1047074 1.00 PTGDR2 (0.43) PTGDR2ENPP2CYP1A2CYP3A4CYP2C8
SCHEMBL1049586 0.92 ENPP2 (0.46) PTGDR2ENPP2CYP1A2CYP3A4CYP2C8
SCHEMBL1049585 0.92 ENPP2 (0.46) PTGDR2ENPP2CYP1A2CYP3A4CYP2C8
SCHEMBL12787984 0.92 PTGDR2 (0.45) PTGDR2ENPP2CYP1A2CYP3A4CYP2C8
SCHEMBL4097471 0.90 MEN1 (0.46) ENPP2CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL1001094 0.90 ENPP2 (0.48) PTGDR2ENPP2CYP1A2CYP3A4CYP2D6
SCHEMBL1046127 0.90 MEN1 (0.46) ENPP2CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL4108834 0.90 ENPP2 (0.48) PTGDR2ENPP2CYP1A2CYP3A4CYP2D6
SCHEMBL1050361 0.89 PTGDR2 (0.39) PTGDR2ENPP2CYP1A2CYP3A4CYP2C8
SCHEMBL1050359 0.89 PTGDR2 (0.39) PTGDR2ENPP2CYP1A2CYP3A4CYP2C8

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 PTGDR2 3663/4885ENPP2 1618/4885CYP1A2 3302/4885
US-20130123296-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR PTGDR2 828/4885ENPP2 1075/4885CYP1A2 348/4885
US-20090197911-A1 LONIDAMINE ANALOGUES AND TREATMENT OF POLYCYSTIC KIDNEY DISEASE PKD1, PKD2, RAF1 PTGDR2 1364/4885ENPP2 3917/4885CYP1A2 4345/4885
US-20110060003-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR PTGDR2 828/4885ENPP2 1075/4885CYP1A2 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.