SCHEMBL1050004

SCHEMBL1050004

CCOC(=O)CCc1nn(Cc2ccc(Cl)cc2Cl)c2ccc(C(F)(F)F)cc12

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
AKR1B1 P15121 1/20 0.44
NPSR1 Q6W5P4 2/20 0.43
CYP1A2 P05177 1/20 0.43
CYP3A4 P08684 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
TSHR P16473 1/20 0.43
PMP22 Q01453 1/20 0.43
HIF1A Q16665 1/20 0.43
CCR2 P41597 1/20 0.40
LMNA P02545 2/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
MC4R P32245 5/20 0.39
PPARG P37231 3/20 0.39
NPC1 O15118 1/20 0.39
PTGDR2 Q9Y5Y4 2/20 0.39

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
SCHEMBL1049461 0.93 NPSR1 (0.41) AKR1B1NPSR1CYP1A2CYP3A4CYP2D6
SCHEMBL1047509 0.92 P2RX7 (0.40) AKR1B1LMNAPPARGPTGDR2
SCHEMBL1051605 0.92 AKR1B1 (0.44) AKR1B1CYP2C9CCR2LMNAMC4R
SCHEMBL1048450 0.87 AKR1B1 (0.52) AKR1B1NPSR1CYP1A2CYP3A4CYP2D6
SCHEMBL998078 0.85 NR1H2 (0.40) AKR1B1TSHRCCR2LMNANPC1
SCHEMBL996714 0.85 PPARG (0.40) LMNASMN1; SMN2PPARGPTGDR2
SCHEMBL1049602 0.85 ALDH1A1 (0.41) AKR1B1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL28811427 0.83 AKR1B1 (0.50) AKR1B1NPSR1CYP1A2CYP3A4CYP2D6
SCHEMBL1048301 0.82 CYP2C9 (0.44) NPSR1CYP1A2CYP3A4CYP2D6CYP2C9
SCHEMBL1050445 0.79 PPARG (0.49) AKR1B1NPSR1CYP1A2CYP3A4CYP2D6

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 3570/4885NPSR1 2482/4885CYP1A2 3302/4885
US-20130123296-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR AKR1B1 463/4885NPSR1 307/4885CYP1A2 348/4885
US-20090197911-A1 LONIDAMINE ANALOGUES AND TREATMENT OF POLYCYSTIC KIDNEY DISEASE PKD1, PKD2, RAF1 AKR1B1 1550/4885NPSR1 2896/4885CYP1A2 4345/4885
US-20110060003-A1 LONIDAMINE ANALOGUES FOR FERTILITY MANAGEMENT SHBG, GNRHR, FSHR AKR1B1 463/4885NPSR1 307/4885CYP1A2 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.