SCHEMBL412129

SCHEMBL412129

COC(=O)c1ncc(O[C@@H](C)C(F)(F)F)c(-c2ccc(Cl)cc2)n1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RORC P51449 1/20 0.39
DHODH Q02127 2/20 0.38
P2RX3 P56373 7/20 0.38
SMN1; SMN2 Q16637 2/20 0.37
L3MBTL1 Q9Y468 2/20 0.37
NPC1 O15118 1/20 0.37
MAPT P10636 1/20 0.37
NFKB1 P19838 1/20 0.37
RAB9A P51151 1/20 0.37
NFKB2 Q00653 1/20 0.37
RELA Q04206 1/20 0.37
GABRA5 P31644 2/20 0.36
ALDH1A1 P00352 3/20 0.36
CSNK2A2 P19784 1/20 0.36
CSNK2B P67870 1/20 0.36
LMNA P02545 1/20 0.36
MAP2K4 P45985 1/20 0.36
MRGPRX4 Q96LA9 1/20 0.36
KDM4E B2RXH2 1/20 0.36
PKM P14618 1/20 0.36

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
SCHEMBL444452 1.00 RORC (0.39) RORCDHODHP2RX3SMN1; SMN2L3MBTL1
SCHEMBL411490 0.89 KMO (0.41) RORCDHODHP2RX3GABRA5
SCHEMBL439158 0.89 KMO (0.41) RORCDHODHP2RX3GABRA5
SCHEMBL440973 0.82 MRGPRX4 (0.41) DHODHSMN1; SMN2L3MBTL1NPC1MAPT
SCHEMBL410508 0.79 GRM5 (0.43) DHODHSMN1; SMN2L3MBTL1NPC1MAPT
SCHEMBL9931825 0.78 CNR1 (0.35)
SCHEMBL9931826 0.78 CNR1 (0.35)
SCHEMBL15512418 0.78 CNR1 (0.35)
SCHEMBL15512419 0.78 CNR1 (0.35)
SCHEMBL9931824 0.78 CNR1 (0.35)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2613785-B1 HETEROARYLMETHYL AMIDES HOFFMANN LA ROCHE (CH) 2015-07-29 EP disclosed
EP-2613785-B1 HETEROARYLMETHYL AMIDES HOFFMANN LA ROCHE (CH) 2015-07-29 EP disclosed
US-9090599-B2 Heteroarylmethyl amides HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-9090599-B2 Heteroarylmethyl amides HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-9090599-B2 Heteroarylmethyl amides HOFFMANN-LA ROCHE INC. (US) 2015-07-28 US disclosed
US-20140194436-A1 HETEROARYLMETHYL AMIDES HOFFMANN-LA ROCHE INC. (US) 2014-07-10 US disclosed
US-20140194436-A1 HETEROARYLMETHYL AMIDES HOFFMANN-LA ROCHE INC. (US) 2014-07-10 US disclosed
US-20140194436-A1 HETEROARYLMETHYL AMIDES HOFFMANN-LA ROCHE INC. (US) 2014-07-10 US disclosed
US-8729105-B2 Heteroarylmethyl amides HOFFMANN LA-ROCHE INC. (US) 2014-05-20 US disclosed
US-8729105-B2 Heteroarylmethyl amides HOFFMANN LA-ROCHE INC. (US) 2014-05-20 US disclosed
US-8729105-B2 Heteroarylmethyl amides HOFFMANN LA-ROCHE INC. (US) 2014-05-20 US disclosed
EP-2613785-A1 HETEROARYLMETHYL AMIDES F.HOFFMANN-LA ROCHE AG (CH) 2013-07-17 EP disclosed
US-20120065212-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 US disclosed
US-20120065212-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 US disclosed
US-20120065212-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 US disclosed
WO-2012032018-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 WO disclosed
WO-2012032018-A1 HETEROARYLMETHYL AMIDES F. HOFFMANN-LA ROCHE AG (CH) 2012-03-15 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 (2 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-20140194436-A1 HETEROARYLMETHYL AMIDES APOB, LDLR, HMGCR RORC 3008/4885DHODH 3163/4885P2RX3 1453/4885
US-20120065212-A1 HETEROARYLMETHYL AMIDES APOB, LDLR, HMGCR RORC 3008/4885DHODH 3163/4885P2RX3 1453/4885

“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.