SCHEMBL16963393

SCHEMBL16963393

O=C(c1ccc2[nH]nnc2c1)N1C=C2CN(C(=O)CCc3ccc(-c4cccnc4)cc3)C[C@@H]2C1

nearest known ligand 0.40

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
▸ HTR2B P41595 1/20 0.37
▸ MKNK1 Q9BUB5 1/20 0.36
▸ MKNK2 Q9HBH9 1/20 0.36
▸ GHSR Q92847 1/20 0.36
▸ ABL1 P00519 3/20 0.36
▸ BCR P11274 3/20 0.36
▸ NAAA Q02083 1/20 0.35
▸ PRCP P42785 1/20 0.35
▸ HPGD P15428 2/20 0.35
▸ NAMPT P43490 1/20 0.34
▸ DYRK1A Q13627 3/20 0.33
▸ WNT1 P04628 2/20 0.33
▸ AVPR2 P30518 1/20 0.33
▸ OXTR P30559 1/20 0.33
▸ AVPR1A P37288 1/20 0.33

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
SCHEMBL16962984 0.92 NAAA (0.43) HTR2BNAAAPRCPHPGD
SCHEMBL16963844 0.91 LSS (0.34) GHSRNAAANAMPT
SCHEMBL16963779 0.87 NPC1 (0.39) NAAAHPGD
SCHEMBL16963413 0.86 HTR2B (0.38) HTR2BGHSRABL1BCRNAAA
SCHEMBL16963390 0.86 MKNK1 (0.42) HTR2BMKNK1MKNK2GHSRABL1
SCHEMBL21323246 0.86 MKNK1 (0.42) HTR2BMKNK1MKNK2GHSRABL1
SCHEMBL16963610 0.85 HTR2B (0.35) HTR2BNAAAHPGD
SCHEMBL16962956 0.85 GHSR (0.35) HTR2BGHSRNAAAPRCPHPGD
SCHEMBL16962370 0.83 ENPP2 (0.38) HPGD
SCHEMBL21313888 0.83 MKNK1 (0.38) HTR2BMKNK1MKNK2GHSRABL1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10669268-B2 Bicyclic derivatives HOFFMANN-LA ROCHE INC. (US) 2020-06-02 — — US claimed
EP-2900669-B1 HEXAHYDROPYRROLO[3,4-C]PYRROLE DERIVATIVES AND RELATED COMPOUNDS AS AUTOTAXIN (ATX) INHIBITORS AND AS INHIBITORS OF THE LYSOPHOSPHATIDIC ACID (LPA) PRODUCTION FOR TREATING E.G. RENAL DISEASES HOFFMANN LA ROCHE (CH) 2019-09-04 — — EP claimed
US-20180118741-A1 NEW BICYCLIC DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2018-05-03 — — US claimed
US-20150353559-A1 NEW BICYCLIC DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2015-12-10 — — US claimed
EP-2900669-A1 NEW BICYCLIC DERIVATIVES F. Hoffmann-La Roche AG (CH) 2015-08-05 — — EP claimed
US-20200339570-A1 BICYCLIC DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2020-10-29 — — US disclosed
US-10669268-B2 Bicyclic derivatives HOFFMANN-LA ROCHE INC. (US) 2020-06-02 — — US disclosed
EP-2900669-B1 HEXAHYDROPYRROLO[3,4-C]PYRROLE DERIVATIVES AND RELATED COMPOUNDS AS AUTOTAXIN (ATX) INHIBITORS AND AS INHIBITORS OF THE LYSOPHOSPHATIDIC ACID (LPA) PRODUCTION FOR TREATING E.G. RENAL DISEASES HOFFMANN LA ROCHE (CH) 2019-09-04 — — EP disclosed
US-20180118741-A1 NEW BICYCLIC DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2018-05-03 — — US disclosed
US-20170050960-A1 NEW BICYCLIC DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2017-02-23 — — US disclosed
US-20150353559-A1 NEW BICYCLIC DERIVATIVES HOFFMANN-LA ROCHE INC. (US) 2015-12-10 — — US disclosed
EP-2900669-A1 NEW BICYCLIC DERIVATIVES F. Hoffmann-La Roche AG (CH) 2015-08-05 — — EP 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 (5 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-10669268-B2 Bicyclic derivatives CCNY, BICRA, UQCRB HTR2B 788/4885MKNK1 2189/4885MKNK2 1450/4885
US-20170050960-A1 NEW BICYCLIC DERIVATIVES BICRA, CCNY, UQCRB HTR2B 667/4885MKNK1 2386/4885MKNK2 1620/4885
US-20180118741-A1 NEW BICYCLIC DERIVATIVES BICRA, CCNY, UQCRB HTR2B 667/4885MKNK1 2386/4885MKNK2 1620/4885
US-20150353559-A1 NEW BICYCLIC DERIVATIVES BICRA, CCNY, UQCRB HTR2B 667/4885MKNK1 2386/4885MKNK2 1620/4885
US-20200339570-A1 BICYCLIC DERIVATIVES CCNY, BICRA, UQCRB HTR2B 788/4885MKNK1 2189/4885MKNK2 1450/4885

“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.

Send feedback