SCHEMBL16963657

SCHEMBL16963657

O=C(c1ccc2[nH]nnc2c1)N1C=C2CN(C(=O)CCc3ccc(C(F)(F)F)nc3)C[C@@H]2C1

nearest known ligand 0.34

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ENPP2 Q13822 4/20 0.34
▸ ATXN2 Q99700 3/20 0.34
▸ CHRNA7 P36544 1/20 0.32
▸ GAA P10253 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.32
▸ GPBAR1 Q8TDU6 1/20 0.31
▸ DAO P14920 1/20 0.31
▸ ADORA2A P29274 1/20 0.31
▸ MOGAT2 Q3SYC2 1/20 0.31
▸ RORC P51449 1/20 0.31
▸ ALDH1A1 P00352 2/20 0.30
▸ LMNA P02545 1/20 0.30
▸ NR1H4 Q96RI1 1/20 0.30
▸ KCNH2 Q12809 1/20 0.30
▸ TSHR P16473 1/20 0.30
▸ DGAT2 Q96PD7 1/20 0.30
▸ PRKAB2 O43741 1/20 0.30
▸ PRKAG1 P54619 1/20 0.30
▸ PRKAA2 P54646 1/20 0.30
▸ PRKAA1 Q13131 1/20 0.30

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
SCHEMBL16962370 0.89 ENPP2 (0.38) ENPP2ATXN2KDM4E
SCHEMBL16963801 0.86 ENPP2 (0.34) ENPP2ATXN2CHRNA7KCNH2DGAT2
SCHEMBL16963655 0.85 ATXN2 (0.41) ENPP2ATXN2CHRNA7GPBAR1DAO
SCHEMBL21323101 0.85 ATXN2 (0.41) ENPP2ATXN2CHRNA7GPBAR1DAO
SCHEMBL16962956 0.85 GHSR (0.35) KDM4E
SCHEMBL16963686 0.85 ENPP2 (0.50) ENPP2ATXN2GPBAR1KCNH2DGAT2
SCHEMBL16963035 0.85 ENPP2 (0.50) ENPP2ATXN2GPBAR1KCNH2DGAT2
SCHEMBL16963580 0.84 ENPP2 (0.35) ENPP2ATXN2KDM4E
SCHEMBL16963022 0.84 KDM4E (0.38) ENPP2ATXN2GAAKDM4EDAO
SCHEMBL16963779 0.84 NPC1 (0.39) ENPP2ATXN2KDM4EALDH1A1TSHR

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 ENPP2 1716/4885ATXN2 669/4885CHRNA7 1785/4885
US-20170050960-A1 NEW BICYCLIC DERIVATIVES BICRA, CCNY, UQCRB ENPP2 1981/4885ATXN2 791/4885CHRNA7 1977/4885
US-20180118741-A1 NEW BICYCLIC DERIVATIVES BICRA, CCNY, UQCRB ENPP2 1981/4885ATXN2 791/4885CHRNA7 1977/4885
US-20150353559-A1 NEW BICYCLIC DERIVATIVES BICRA, CCNY, UQCRB ENPP2 1981/4885ATXN2 791/4885CHRNA7 1977/4885
US-20200339570-A1 BICYCLIC DERIVATIVES CCNY, BICRA, UQCRB ENPP2 1716/4885ATXN2 669/4885CHRNA7 1785/4885

“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.

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