SCHEMBL4455057

SCHEMBL4455057

CCC(Br)(CC)CCCCP(=O)(O)O

nearest known ligand 0.50

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
LPAR3 Q9UBY5 3/20 0.50
LPAR2 Q9HBW0 1/20 0.50
TYMS P04818 1/20 0.44
BBOX1 O75936 2/20 0.39
GRM4 Q14833 1/20 0.39
LMNA P02545 1/20 0.38
CYP3A4 P08684 1/20 0.38
NFKB1 P19838 1/20 0.38
BLM P54132 1/20 0.38
PMP22 Q01453 1/20 0.38
S1PR2 O95136 5/20 0.37
S1PR4 O95977 5/20 0.37
S1PR1 P21453 5/20 0.37
S1PR3 Q99500 5/20 0.37
S1PR5 Q9H228 1/20 0.37
ALDH1A1 P00352 2/20 0.36
GGPS1 O95749 2/20 0.36
TDP1 Q9NUW8 1/20 0.36
FDPS P14324 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
SCHEMBL1227290 0.94 LPAR3 (0.46) LPAR3LPAR2TYMSBBOX1GRM4
SCHEMBL321313 0.85 GRM4 (0.48) LPAR3LPAR2TYMSBBOX1GRM4
SCHEMBL7785524 0.76 LPAR3 (0.57) LPAR3LPAR2S1PR2S1PR4S1PR1
SCHEMBL1866051 0.76 FDPS (0.36) S1PR2S1PR4S1PR1S1PR3ALDH1A1
SCHEMBL17964390 0.75 LPAR3 (0.50) LPAR3LPAR2TYMSBBOX1GRM4
SCHEMBL27442316 0.73 LPAR3 (0.53) LPAR3LPAR2CYP3A4
SCHEMBL16107479 0.73 LPAR3 (0.54) LPAR3LPAR2TYMSGRM4LMNA
SCHEMBL9713364 0.73 TYMS (0.52) LPAR3LPAR2TYMSBBOX1GRM4
SCHEMBL11422894 0.71 LPAR3 (0.56) LPAR3LPAR2TYMSBBOX1GRM4
SCHEMBL11412472 0.71 LPAR3 (0.56) LPAR3LPAR2TYMSBBOX1GRM4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7598289-B2 Ketones and reduced ketones as therapeutic agents for the treatment of bone conditions THE UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN (GB) 2009-10-06 US disclosed
US-7572825-B2 Ketones and reduced ketones as therapeutic agents for the treatment of bone conditions THE UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN (GB) 2009-08-11 US disclosed
US-20080312186-A1 KETONES AND REDUCED KETONES AS THERAPEUTIC AGENTS FOR THE TREATMENT OF BONE CONDITIONS THE UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN (GB) 2008-12-18 US disclosed
EP-1638544-B1 KETONES AND REDUCED KETONES AS THERAPEUTIC AGENTS FOR THE TREATMENT OF BONE CONDITIONS UNIV ABERDEEN (GB) 2007-12-05 EP disclosed
US-20070027112-A1 Ketones and reduced ketones as therapeutic agents for the treatment of bone conditions UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN, THE (GB) 2007-02-01 US disclosed
EP-1638544-A2 KETONES AND REDUCED KETONES AS THERAPEUTIC AGENTS FOR THE TREATMENT OF BONE CONDITIONS The University Court of The University of Aberdeen (GB) 2006-03-29 EP disclosed
WO-2004098582-A2 KETONES AND REDUCED KETONES AS THERAPEUTIC AGENTS FOR THE TREATMENT OF BONE CONDITIONS THE UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN (GB) 2004-11-18 WO 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 (2 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-20070027112-A1 Ketones and reduced ketones as therapeutic agents for the treatment of bone conditions OXER1, ESRRA, NR5A1 LPAR3 584/4885LPAR2 721/4885TYMS 3690/4885
US-20080312186-A1 KETONES AND REDUCED KETONES AS THERAPEUTIC AGENTS FOR THE TREATMENT OF BONE CONDITIONS AK1, IRAK1, CNKSR1 LPAR3 4207/4885LPAR2 4319/4885TYMS 2683/4885

“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.