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SCHEMBL2227221

SCHEMBL2227221

CC1(C)CCC(C)(C)c2cc(-c3cc(N4CCNCC4)on3)ccc21

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ABCB1 P08183 1/20 0.46
▸ ABCC1 P33527 1/20 0.46
▸ RARA P10276 9/20 0.43
▸ RARB P10826 8/20 0.43
▸ RARG P13631 8/20 0.43
▸ RXRA P19793 3/20 0.43
▸ CYP1A2 P05177 1/20 0.35
▸ CYP3A4 P08684 1/20 0.35
▸ CYP2D6 P10635 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ CYP2C19 P33261 1/20 0.35
▸ ALOX5AP P20292 3/20 0.33
▸ BRD4 O60885 1/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ ALDH1A1 P00352 1/20 0.33
▸ POLB P06746 1/20 0.33
▸ GAA P10253 1/20 0.33
▸ UBE2N P61088 1/20 0.33
▸ KMT2A Q03164 1/20 0.33
▸ RXRG P48443 1/20 0.32

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
SCHEMBL2224469 0.78 ALOX5AP (0.43) ABCB1ABCC1RARARARBRARG
SCHEMBL2223781 0.77 ABCB1 (0.41) ABCB1ABCC1RARARARBRARG
SCHEMBL2222354 0.76 PKM (0.46) ABCB1ABCC1RARARARBRARG
SCHEMBL2225630 0.76 ABCB1 (0.46) ABCB1ABCC1RARARARBRARG
SCHEMBL9612706 0.76 HTR7 (0.49) —
SCHEMBL8514909 0.75 CYP1A2 (0.52) RARARARBCYP1A2CYP2C19KDM4E
SCHEMBL2014630 0.75 RARA (0.51) RARARARBALDH1A1
Hydrochloric Acid SCHEMBL8512697 0.74 CYP1A2 (0.51) RARARARBCYP1A2CYP2C19KDM4E
SCHEMBL8512407 0.74 ADRB1 (0.44) RARARARBKDM4EALDH1A1POLB
SCHEMBL9612709 0.74 KMT2A (0.47) RARARARBRARGCYP1A2KDM4E

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 ABCB1 3642/4885ABCC1 3360/4885RARA 4508/4885

“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.