SCHEMBL3821140

SCHEMBL3821140

COc1cc(C=O)ccc1OCc1cc(-c2ccccc2)c(C(F)(F)F)s1

nearest known ligand 0.60

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 9/20 0.60
S1PR5 Q9H228 9/20 0.60
S1PR4 O95977 8/20 0.60
ALDH1A1 P00352 6/20 0.50
MAPT P10636 3/20 0.50
SMN1; SMN2 Q16637 2/20 0.50
NPC1 O15118 2/20 0.50
RAB9A P51151 2/20 0.50
HTT P42858 1/20 0.50
S1PR3 Q99500 6/20 0.49
FDPS P14324 1/20 0.48
TTR P02766 1/20 0.45
HPGD P15428 1/20 0.45
CYP2C9 P11712 1/20 0.45
NPSR1 Q6W5P4 1/20 0.45

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
SCHEMBL3822157 0.88 S1PR1 (0.59) S1PR1S1PR5S1PR4ALDH1A1S1PR3
SCHEMBL3822580 0.86 S1PR1 (0.59) S1PR1S1PR5S1PR4SMN1; SMN2NPC1
SCHEMBL3821170 0.82 S1PR1 (0.59) S1PR1S1PR5S1PR4ALDH1A1SMN1; SMN2
SCHEMBL3824413 0.80 MAOA (0.53) S1PR1S1PR5S1PR4NPC1RAB9A
SCHEMBL13320650 0.80 MEN1 (0.64) S1PR1S1PR5S1PR4ALDH1A1MAPT
SCHEMBL13678358 0.75 S1PR5 (1.00) S1PR1S1PR5S1PR4NPC1RAB9A
SCHEMBL5988215 0.75 PLK1 (0.49) S1PR1S1PR5S1PR4S1PR3
SCHEMBL8268676 0.75 ALDH1A1 (0.69) ALDH1A1MAPTSMN1; SMN2NPC1RAB9A
SCHEMBL29629428 0.75 ALDH1A1 (0.69) ALDH1A1MAPTSMN1; SMN2NPC1RAB9A
SCHEMBL161066 0.74 ALDH1A1 (0.73) ALDH1A1MAPTSMN1; SMN2NPC1RAB9A

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-1470137-B1 EDG RECEPTOR AGONISTS MERCK & CO INC (US) 2009-09-02 EP disclosed
US-7479504-B2 Edg receptor agonists MERCK & CO., INC. (US) 2009-01-20 US disclosed
EP-1470137-A4 EDG RECEPTOR AGONISTS MERCK & CO INC (US) 2005-06-15 EP disclosed
US-20050070506-A1 Selective s1p1/edg1 receptor agonists DOHERTY GEORGE A (US) 2005-03-31 US disclosed
US-20050033055-A1 Edg receptor agonists MERCK SHARP & DOHME CORP. 2005-02-10 US disclosed
EP-1469863-A2 SELECTIVE S1P1/EDG1 RECEPTOR AGONISTS Merck & Co., Inc. (US) 2004-10-27 EP disclosed
EP-1470137-A1 EDG RECEPTOR AGONISTS Merck & Co., Inc. (US) 2004-10-27 EP disclosed
US-20040058894-A1 Selective S1P1/Edg1 receptor agonists DOHERTY GEORGE A (US) 2004-03-25 US disclosed
WO-2003062252-A1 EDG RECEPTOR AGONISTS MERCK & CO., INC. (US) 2003-07-31 WO disclosed
WO-2003061567-A2 SELECTIVE S1P1/EDG1 RECEPTOR AGONISTS MERCK & CO., INC. (US) 2003-07-31 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 (3 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-20050070506-A1 Selective s1p1/edg1 receptor agonists S1PR1, S1PR3, S1PR5 S1PR1 1/4885S1PR5 3/4885S1PR4 5/4885
US-20040058894-A1 Selective S1P1/Edg1 receptor agonists S1PR1, S1PR3, S1PR2 S1PR1 1/4885S1PR5 4/4885S1PR4 5/4885
US-20050033055-A1 Edg receptor agonists EDNRA, EDNRB, GPR65 S1PR1 165/4885S1PR5 261/4885S1PR4 298/4885

“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.