SCHEMBL3473446

SCHEMBL3473446

CC(C)(C)c1nc2cc(-c3cccc(C(F)(F)F)c3)ccc2n(CCO)c1=O

nearest known ligand 0.44

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
TGFBR1 P36897 1/20 0.44
GRIN1 Q05586 12/20 0.42
GRIN2B Q13224 12/20 0.42
SCD O00767 1/20 0.41
KDM4E B2RXH2 1/20 0.39
HTT P42858 1/20 0.39
PGR P06401 1/20 0.39
JAK2 O60674 1/20 0.39
JAK1 P23458 1/20 0.39
TYK2 P29597 1/20 0.39
JAK3 P52333 1/20 0.39
MAPK14 Q16539 1/20 0.39
BRD9 Q9H8M2 1/20 0.39

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
SCHEMBL3433129 0.92 SCD (0.47) TGFBR1GRIN1GRIN2BSCDBRD9
SCHEMBL3476237 0.89 PIN1 (0.43) TGFBR1GRIN1GRIN2BSCDKDM4E
SCHEMBL3476567 0.86 GRIN1 (0.41) TGFBR1GRIN1GRIN2BSCDKDM4E
SCHEMBL3474070 0.85 TGFBR1 (0.49) TGFBR1GRIN1GRIN2BKDM4EHTT
SCHEMBL3350638 0.81 PIN1 (0.45) GRIN1GRIN2BSCD
SCHEMBL3433378 0.78 TGFBR1 (0.51) TGFBR1GRIN1GRIN2BKDM4EHTT
SCHEMBL3376765 0.77 TRPC5 (0.46) GRIN1GRIN2BMAPK14
SCHEMBL3474113 0.76 EGLN1 (0.41) GRIN1GRIN2BSCDKDM4EHTT
SCHEMBL3474093 0.74 AKR1C3 (0.43) GRIN1GRIN2BSCDKDM4E
SCHEMBL3473761 0.72 S1PR1 (0.41) SCD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8912190-B2 Substituted heterocyclic compounds GILEAD SCIENCES, INC. (US) 2014-12-16 US claimed
US-20130197001-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS GILEAD SCIENCES, INC. (US) 2013-08-01 US claimed
US-20100113461-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS GILEAD PALO ALTO, INC. (US) 2010-05-06 US claimed
US-8912190-B2 Substituted heterocyclic compounds GILEAD SCIENCES, INC. (US) 2014-12-16 US disclosed
US-20130197001-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS GILEAD SCIENCES, INC. (US) 2013-08-01 US disclosed
US-20100113461-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS GILEAD PALO ALTO, INC. (US) 2010-05-06 US 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-20100113461-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS KCNH1, KCNJ2, KCNH2 TGFBR1 1618/4885GRIN1 1435/4885GRIN2B 2067/4885
US-20130197001-A1 SUBSTITUTED HETEROCYCLIC COMPOUNDS KCNH1, KCNJ2, KCNH2 TGFBR1 1618/4885GRIN1 1435/4885GRIN2B 2067/4885

“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.