SCHEMBL3456877

SCHEMBL3456877

CC(C)Cc1ccc(-c2nc(-c3ccc(C#N)nc3)no2)cc1

nearest known ligand 0.50

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
S1PR1 P21453 16/20 0.50
S1PR4 O95977 9/20 0.47
S1PR5 Q9H228 9/20 0.47
S1PR3 Q99500 5/20 0.47
TPH1 P17752 2/20 0.42
NPC1 O15118 2/20 0.41
TP53 P04637 2/20 0.41
RAB9A P51151 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
ALDH1A1 P00352 1/20 0.41
LMNA P02545 1/20 0.41
MAPT P10636 1/20 0.41
NFKB1 P19838 1/20 0.41
NFKB2 Q00653 1/20 0.41
RELA Q04206 1/20 0.41

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
SCHEMBL3457539 0.81 S1PR1 (0.53) S1PR1S1PR4S1PR5S1PR3NPC1
SCHEMBL3455789 0.79 S1PR1 (0.58) S1PR1S1PR4S1PR5S1PR3TPH1
SCHEMBL3456106 0.78 S1PR1 (0.50) S1PR1S1PR4S1PR5S1PR3TPH1
SCHEMBL28776656 0.77 S1PR1 (0.54) S1PR1S1PR4S1PR5S1PR3TPH1
SCHEMBL10130837 0.75 BRD4 (0.36) LMNANFKB1
SCHEMBL29151659 0.75 S1PR1 (0.59) S1PR1S1PR4S1PR5S1PR3TPH1
SCHEMBL1965935 0.75 S1PR1 (0.64) S1PR1S1PR4S1PR5S1PR3TPH1
SCHEMBL12582005 0.75 S1PR1 (0.57) S1PR1S1PR4S1PR5S1PR3TPH1
SCHEMBL449651 0.75 S1PR1 (0.59) S1PR1S1PR4S1PR5S1PR3TPH1
SCHEMBL1312218 0.75 S1PR1 (0.57) S1PR1S1PR4S1PR5S1PR3TPH1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2258700-A1 Cycloalkylamino acid derivatives and pharmaceutical compositions thereof Pfizer Products Inc. (US) 2010-12-08 EP disclosed
EP-2258700-A1 Cycloalkylamino acid derivatives and pharmaceutical compositions thereof Pfizer Products Inc. (US) 2010-12-08 EP disclosed
US-20100120794-A1 Cycloalkylamino Acid Derivatives BHATTACHARYA SAMIT KUMAR 2010-05-13 US disclosed
US-20100120794-A1 Cycloalkylamino Acid Derivatives BHATTACHARYA SAMIT KUMAR 2010-05-13 US disclosed
US-20100120794-A1 Cycloalkylamino Acid Derivatives BHATTACHARYA SAMIT KUMAR 2010-05-13 US disclosed
US-7671043-B2 Cycloalkylamino acid derivatives PFIZER INC (US) 2010-03-02 US disclosed
US-7671043-B2 Cycloalkylamino acid derivatives PFIZER INC (US) 2010-03-02 US disclosed
US-7671043-B2 Cycloalkylamino acid derivatives PFIZER INC (US) 2010-03-02 US disclosed
CN-101490046-A Cycloalkylamino acid derivatives and pharmaceutical compositions thereof PFIZER PROD INC (US) 2009-07-22 CN disclosed
EP-2021338-A1 CYCLOALKYLAMINO ACID DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS THEREOF Pfizer Products Inc. (US) 2009-02-11 EP disclosed
WO-2007132307-A1 CYCLOALKYLAMINO ACID DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS THEREOF PFIZER PRODUCTS INC. (US) 2007-11-22 WO disclosed
WO-2007132307-A1 CYCLOALKYLAMINO ACID DERIVATIVES AND PHARMACEUTICAL COMPOSITIONS THEREOF PFIZER PRODUCTS INC. (US) 2007-11-22 WO disclosed
US-20070270438-A1 CYCLOALKYLAMINO ACID DERIVATIVES PFIZER INC 2007-11-22 US disclosed
US-20070270438-A1 CYCLOALKYLAMINO ACID DERIVATIVES PFIZER INC 2007-11-22 US disclosed
US-20070270438-A1 CYCLOALKYLAMINO ACID DERIVATIVES PFIZER INC 2007-11-22 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-20100120794-A1 Cycloalkylamino Acid Derivatives CCND1, CCND2, CCND3 S1PR1 104/4885S1PR4 254/4885S1PR5 248/4885
US-20070270438-A1 CYCLOALKYLAMINO ACID DERIVATIVES CCND1, CCND2, CCND3 S1PR1 104/4885S1PR4 254/4885S1PR5 248/4885

“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.