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Sugi Predict / Compounds / SCHEMBL311898

SCHEMBL311898

SCHEMBL311898

CC(=O)c1ccc(C(F)(F)F)c(OCC(F)(F)F)c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KIF11 P52732 1/20 0.48
▸ MAOB P27338 5/20 0.46
▸ MAOA P21397 1/20 0.46
▸ RXRA P19793 2/20 0.45
▸ HNF4A P41235 1/20 0.45
▸ CYP2C9 P11712 2/20 0.43
▸ KDM4E B2RXH2 2/20 0.43
▸ MEN1 O00255 1/20 0.43
▸ CYP2D6 P10635 1/20 0.43
▸ MAPT P10636 1/20 0.43
▸ CYP2C19 P33261 1/20 0.43
▸ HTT P42858 1/20 0.43
▸ KMT2A Q03164 1/20 0.43
▸ ALDH1A1 P00352 1/20 0.43
▸ CREBBP Q92793 1/20 0.42
▸ NOTUM Q6P988 1/20 0.41
▸ L3MBTL1 Q9Y468 1/20 0.41
▸ CYP1A2 P05177 1/20 0.41
▸ RXRB P28702 1/20 0.40
▸ RXRG P48443 1/20 0.40

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
SCHEMBL313614 0.88 CYP2C9 (0.48) KIF11MAOBMAOARXRAHNF4A
SCHEMBL312486 0.88 CREBBP (0.56) KIF11MAOBMAOARXRACYP2C9
SCHEMBL312800 0.86 L3MBTL1 (0.53) RXRAHNF4AKDM4EALDH1A1L3MBTL1
SCHEMBL2716561 0.84 MAOB (0.44) KIF11MAOBMAOARXRAHNF4A
SCHEMBL16838797 0.82 KIF11 (0.51) KIF11CYP2C9KDM4EMEN1CYP2D6
SCHEMBL18374354 0.81 PDE4B (0.46) KIF11MAOBMAOA
SCHEMBL15351028 0.81 ALDH1A1 (0.46) MAOBRXRAHNF4ACYP2C9KDM4E
SCHEMBL1924549 0.81 PLOD2 (0.50) RXRAHNF4ACYP2C9KDM4EMEN1
SCHEMBL313097 0.80 MLYCD (0.47) RXRAHNF4ACYP2C9KDM4EMEN1
SCHEMBL2715191 0.80 MRGPRX4 (0.53) CYP2C9KDM4EMEN1MAPTHTT

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 45 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2001849-B1 PYRIDINE AND PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2014-11-26 — — EP disclosed
US-8349844-B2 Substituted pyrazolo [1,5-A] pyrimidines as metabotropic glutamate antagonists HOFFMANN-LA ROCHE INC. (US) 2013-01-08 — — US disclosed
EP-2468727-A1 Pyridine and pyrimidine derivatives as MGLUR2 antagonists F. Hoffmann-La Roche AG (CH) 2012-06-27 — — EP disclosed
US-8183262-B2 Central nervous system disorders; metabotropic glutamate receptors (mGluR); 2-(4-Pyridin-3-yl-imidazol-1-yl)-4-trifluoromethyl-6-(4-trifluoromethyl-phenyl)-pyrimidine HOFFMANN-LA ROCHE INC. (US) 2012-05-22 — — US disclosed
US-20120041002-A1 SUBSTITUTED PYRAZOLO [1,5-A] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GATTI MCARTHUR SILVIA (CH) 2012-02-16 — — US disclosed
US-8093263-B2 Substituted pyrazolo [1,5-a] pyrimidines as metabotropic glutamate antagonists HOFFMANN-LA ROCHE INC. (US) 2012-01-10 — — US disclosed
US-8063048-B2 Acetylenyl-pyrazolo-pyrimidine derivatives HOFFMANN-LA ROCHE INC. (US) 2011-11-22 — — US disclosed
EP-1851225-B1 PYRAZOLO-PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS HOFFMANN LA ROCHE (CH) 2011-06-15 — — EP disclosed
EP-1670801-B1 PYRAZOLO AND IMIDAZO-PYRIMIDINE DERIVATIVES HOFFMANN LA ROCHE (CH) 2011-06-08 — — EP disclosed
US-20100210642-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES GATTI MCARTHUR SILVIA 2010-08-19 — — US disclosed
EP-1761541-A1 PYRRAZOLO-PYRIMIDINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2007-03-14 — — EP disclosed
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG, A SWISS COMPANY (CH) 2006-09-28 — — US disclosed
WO-2006099972-A1 ACETYLENYL-PYRAZOLO-PVRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F. HOFFMANN-LA ROCHE AG (CH) 2006-09-28 — — WO disclosed
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2006-08-17 — — US disclosed
WO-2006084634-A1 PYRAZOLO-PYRIMIDINE DERIVATIVES AS MGLUR2 ANTAGONISTS F.HOFFMANN-LA ROCHE AG (CH) 2006-08-17 — — WO disclosed
EP-1670801-A1 PYRAZOLO AND IMIDAZO-PYRIMIDINE DERIVATIVES F. Hoffmann-Roche AG (CH) 2006-06-21 — — EP disclosed
WO-2005123738-A1 PYRRAZOLO-PYRIMIDINE DERIVATIVES F.HOFFMANN-LA ROCHE AG (CH) 2005-12-29 — — WO disclosed
US-20050282827-A1 Pyrazolo-pyrimidine derivatives F. HOFFMANN-LA ROCHE AG (CH) 2005-12-22 — — US disclosed
US-20050130992-A1 Pyrazolo-pyridine F. HOFFMANN-LA ROCHE AG (CH) 2005-06-16 — — US disclosed
WO-2005040171-A1 PYRAZOLO AND IMIDAZO-PYRIMIDINE DERIVATIVES F. HOFFMANN-LA ROCHE AG (CH) 2005-05-06 — — 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 (6 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-20100210642-A1 ACETYLENYL-PYRAZOLO-PYRIMIDINE DERIVATIVES NAT1, TPMT, ACAT1 KIF11 1003/4885MAOB 20/4885MAOA 131/4885
US-20050282827-A1 Pyrazolo-pyrimidine derivatives P2RX3, P2RX1, P2RX5 KIF11 2531/4885MAOB 212/4885MAOA 706/4885
US-20050130992-A1 Pyrazolo-pyridine CHRM2, CHRM1, QDPR KIF11 3351/4885MAOB 103/4885MAOA 220/4885
US-20060217387-A1 Acetylenyl-pyrazolo-pyrimidine derivatives NAT1, TPMT, ACAT1 KIF11 1003/4885MAOB 20/4885MAOA 131/4885
US-20120041002-A1 SUBSTITUTED PYRAZOLO [1,5-A] PYRIMIDINES AS METABOTROPIC GLUTAMATE ANTAGONISTS GRM1, GRM2, GRM3 KIF11 1243/4885MAOB 1937/4885MAOA 2310/4885
US-20060183756-A1 Pyrrazolo-pyrimidine derivatives GRM1, GRM2, GRM3 KIF11 2437/4885MAOB 1987/4885MAOA 2357/4885

“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.