SCHEMBL1373138

SCHEMBL1373138

O=C(CN1CCN(CC2CCCO2)CC1)N[C@@H](COCc1ccccc1)C(=O)Nc1ccc(Oc2ccc(F)cc2)cc1

nearest known ligand 0.54

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 9/20 0.54
TACR2 P21452 2/20 0.42
ALDH1A1 P00352 5/20 0.41
HPGD P15428 1/20 0.41
MAPT P10636 1/20 0.41
CTSL P07711 1/20 0.41
CTSS P25774 1/20 0.41
CTSK P43235 1/20 0.41
KMT2A Q03164 2/20 0.41
KDM4E B2RXH2 1/20 0.41
CCKBR P32239 1/20 0.40
MEN1 O00255 1/20 0.40
GLA P06280 1/20 0.40

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
SCHEMBL27923617 0.93 S1PR1 (0.46) S1PR1TACR2ALDH1A1HPGDMAPT
SCHEMBL27923619 0.93 S1PR1 (0.46) S1PR1TACR2ALDH1A1HPGDMAPT
SCHEMBL1373145 0.88 S1PR1 (0.54) S1PR1TACR2ALDH1A1HPGDKMT2A
SCHEMBL27923612 0.88 S1PR1 (0.54) S1PR1TACR2ALDH1A1HPGDKMT2A
SCHEMBL1372408 0.87 S1PR1 (0.64) S1PR1TACR2ALDH1A1HPGDKMT2A
SCHEMBL1372404 0.87 S1PR1 (0.64) S1PR1TACR2ALDH1A1HPGDKMT2A
SCHEMBL1372405 0.86 S1PR1 (0.61) S1PR1TACR2ALDH1A1HPGDMAPT
SCHEMBL1372410 0.86 S1PR1 (0.61) S1PR1TACR2ALDH1A1HPGDMAPT
SCHEMBL1372392 0.86 S1PR1 (0.63) S1PR1TACR2ALDH1A1HPGDKMT2A
SCHEMBL1372390 0.86 S1PR1 (0.63) S1PR1TACR2ALDH1A1HPGDKMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8802692-B2 Synergistic effects between sphingosine-1-phosphate receptor antagonists and antimicrotubule agents EXELIXIS, INC. (US) 2014-08-12 US claimed
US-8802692-B2 Synergistic effects between sphingosine-1-phosphate receptor antagonists and antimicrotubule agents EXELIXIS, INC. (US) 2014-08-12 US disclosed
US-8802692-B2 Synergistic effects between sphingosine-1-phosphate receptor antagonists and antimicrotubule agents EXELIXIS, INC. (US) 2014-08-12 US disclosed
US-8791102-B2 Acetanilide sphingosine-1-phosphate receptor antagonists EXELIXIS, INC. (US) 2014-07-29 US disclosed
US-8791102-B2 Acetanilide sphingosine-1-phosphate receptor antagonists EXELIXIS, INC. (US) 2014-07-29 US disclosed
US-20110301188-A1 Synergistic Effects Between Sphingosine-1-Phosphate Receptor Antagonists and Antimicrotubule Agents EXELIXIS, INC. (US) 2011-12-08 US disclosed
US-20110301188-A1 Synergistic Effects Between Sphingosine-1-Phosphate Receptor Antagonists and Antimicrotubule Agents EXELIXIS, INC. (US) 2011-12-08 US disclosed
US-20110288076-A1 Sphingosine-1-Phosphate Receptor Antagonists EXELIXIS, INC. (US) 2011-11-24 US disclosed
US-20110288076-A1 Sphingosine-1-Phosphate Receptor Antagonists EXELIXIS, INC. (US) 2011-11-24 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 (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-20110301188-A1 Synergistic Effects Between Sphingosine-1-Phosphate Receptor Antagonists and Antimicrotubule Agents S1PR1, S1PR3, S1PR2 S1PR1 1/4885TACR2 241/4885ALDH1A1 3599/4885
US-20110288076-A1 Sphingosine-1-Phosphate Receptor Antagonists S1PR1, S1PR2, S1PR3 S1PR1 1/4885TACR2 159/4885ALDH1A1 4114/4885

“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.