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Sugi Predict / Compounds / SCHEMBL2222099

SCHEMBL2222099

SCHEMBL2222099

CC1(C)CCC(C)(C)c2cc(-c3csc(N4CC[C@@H](N)C4)n3)ccc21

nearest known ligand 0.48

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ CTSL P07711 1/20 0.48
▸ CTSB P07858 1/20 0.48
▸ CTSS P25774 1/20 0.48
▸ PTPN1 P18031 1/20 0.47
▸ PTPN6 P29350 1/20 0.47
▸ CDC25A P30304 1/20 0.47
▸ RAB9A P51151 13/20 0.46
▸ NPC1 O15118 11/20 0.46
▸ ALDH1A1 P00352 1/20 0.46
▸ SMN1; SMN2 Q16637 14/20 0.44
▸ CYP1A2 P05177 3/20 0.43
▸ CYP2C9 P11712 3/20 0.43
▸ CYP2C19 P33261 3/20 0.43
▸ MAPT P10636 3/20 0.43
▸ MEN1 O00255 2/20 0.43
▸ KMT2A Q03164 2/20 0.43
▸ L3MBTL1 Q9Y468 2/20 0.43
▸ HPGD P15428 1/20 0.43
▸ CYP3A4 P08684 1/20 0.43

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
SCHEMBL2223877 1.00 CTSL (0.48) CTSLCTSBCTSSPTPN1PTPN6
SCHEMBL2222107 1.00 CTSL (0.48) CTSLCTSBCTSSPTPN1PTPN6
SCHEMBL2226342 0.94 PTPN1 (0.51) CTSLCTSBCTSSPTPN1PTPN6
SCHEMBL2223010 0.93 PTPN1 (0.46) CTSLCTSBCTSSPTPN1PTPN6
Bromide SCHEMBL12805772 0.93 PTPN1 (0.50) CTSLCTSBCTSSPTPN1PTPN6
Hydrochloric Acid SCHEMBL12806085 0.93 PTPN1 (0.50) CTSLCTSBCTSSPTPN1PTPN6
SCHEMBL2222295 0.91 PTPN1 (0.45) CTSLCTSBCTSSPTPN1PTPN6
SCHEMBL12937251 0.87 PTPN1 (0.48) PTPN1PTPN6CDC25ARAB9ANPC1
SCHEMBL2225845 0.86 PTPN1 (0.49) PTPN1PTPN6CDC25ARAB9ANPC1
SCHEMBL2225348 0.84 PTPN1 (0.48) PTPN1PTPN6CDC25ARAB9ANPC1

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-8907098-B2 Inhibitors of sphingosine kinase MERCK PATENT GMBH (DE) 2014-12-09 — — US disclosed
US-8907098-B2 Inhibitors of sphingosine kinase MERCK PATENT GMBH (DE) 2014-12-09 — — US disclosed
US-8907098-B2 Inhibitors of sphingosine kinase MERCK PATENT GMBH (DE) 2014-12-09 — — US disclosed
EP-2513066-A1 SPHINGOSINE KINASE INHIBITORS Merck Patent GmbH (DE) 2012-10-24 — — EP disclosed
US-20120252815-A1 INHIBITORS OF SPHINGOSINE KINASE MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-10-04 — — US disclosed
US-20120252815-A1 INHIBITORS OF SPHINGOSINE KINASE MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-10-04 — — US disclosed
US-20120252815-A1 INHIBITORS OF SPHINGOSINE KINASE MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-10-04 — — US disclosed
WO-2011082732-A1 SPHINGOSINE KINASE INHIBITORS MERCK PATENT GMBH (DE) 2011-07-14 — — WO disclosed
WO-2011082732-A1 SPHINGOSINE KINASE INHIBITORS MERCK PATENT GMBH (DE) 2011-07-14 — — 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-20120252815-A1 INHIBITORS OF SPHINGOSINE KINASE SPHK1, S1PR3, SPHK2 CTSL 2546/4885CTSB 2808/4885CTSS 1986/4885

“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.