SCHEMBL3731301

SCHEMBL3731301

CCCCCOc1ccc2cc(Br)ccc2c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR5A1 Q13285 1/20 0.49
MAPT P10636 1/20 0.48
THRA P10827 1/20 0.48
CA12 O43570 1/20 0.47
CA1 P00915 1/20 0.47
CA2 P00918 1/20 0.47
CA3 P07451 1/20 0.47
CA4 P22748 1/20 0.47
CA6 P23280 1/20 0.47
CA7 P43166 1/20 0.47
CA9 Q16790 1/20 0.47
CA14 Q9ULX7 1/20 0.47
CA5B Q9Y2D0 1/20 0.47
TSHR P16473 1/20 0.47
LTA4H P09960 2/20 0.47
LMNA P02545 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
GPBAR1 Q8TDU6 2/20 0.44
CYSLTR2 Q9NS75 1/20 0.44
CYSLTR1 Q9Y271 1/20 0.44

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
SCHEMBL4745433 0.98 NR5A1 (0.51) NR5A1MAPTTHRACA12CA1
SCHEMBL31498425 0.98 NR5A1 (0.51) NR5A1MAPTTHRACA12CA1
SCHEMBL4748690 0.98 NR5A1 (0.51) NR5A1MAPTTHRACA12CA1
SCHEMBL9699146 0.98 NR5A1 (0.51) NR5A1MAPTTHRACA12CA1
SCHEMBL4748293 0.98 NR5A1 (0.51) NR5A1MAPTTHRACA12CA1
SCHEMBL7210942 0.98 NR5A1 (0.51) NR5A1MAPTTHRACA12CA1
SCHEMBL4749149 0.98 NR5A1 (0.51) NR5A1MAPTTHRACA12CA1
SCHEMBL1608519 0.96 CA12 (0.50) MAPTCA12CA1CA2CA3
SCHEMBL30334792 0.96 CA12 (0.50) MAPTCA12CA1CA2CA3
SCHEMBL9850682 0.95 NR5A1 (0.49) NR5A1MAPTTHRACA12CA1

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
EP-1622866-B1 AMINOPROPANOL DERIVATIVES AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS NOVARTIS AG (CH) 2012-07-25 EP disclosed
US-7825260-B2 Aminopropanol derivatives as sphingosine-1-phosphate receptor modulators NOVARTIS AG (CH) 2010-11-02 US disclosed
CN-1809531-B Aminopropanol derivatives as sphingosine-1-phosphate receptor modulators NOVARTIS AG 2010-05-26 CN disclosed
US-20060211656-A1 Aminopropanol derivatives as sphingosine-1-phosphate receptor modulators NOVARTIS AG (CH) 2006-09-21 US disclosed
CN-1809531-A Aminopropanol derivatives as sphingosine-1-phosphate receptor modulators NOVARTIS AG (CH) 2006-07-26 CN disclosed
EP-1622866-A1 AMINOPROPANOL DERIVATIVES AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS Novartis AG (CH) 2006-02-08 EP disclosed
WO-2004096757-A1 AMINOPROPANOL DERIVATIVES AS SPHINGOSINE-1-PHOSPHATE RECEPTOR MODULATORS NOVARTIS AG (CH) 2004-11-11 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 (1 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-20060211656-A1 Aminopropanol derivatives as sphingosine-1-phosphate receptor modulators S1PR1, S1PR3, S1PR2 NR5A1 547/4885MAPT 3855/4885THRA 282/4885

“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.