SCHEMBL10003853

SCHEMBL10003853

CCc1nc2c(c(OCC(F)(F)F)c(C(=O)NC3CCN(C(=O)CO)CC3)n2C)c(=O)[nH]1

nearest known ligand 0.55

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ SMO Q99835 1/20 0.55
▸ DRD2 P14416 4/20 0.33
▸ DRD3 P35462 4/20 0.33
▸ KDM4E B2RXH2 1/20 0.33
▸ RXFP1 Q9HBX9 1/20 0.33
▸ TSHR P16473 1/20 0.32
▸ EPHX2 P34913 2/20 0.32
▸ PTGES O14684 1/20 0.32
▸ PARP1 P09874 1/20 0.31
▸ PARP2 Q9UGN5 1/20 0.31

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
SCHEMBL10004611 0.90 SMO (0.52) SMODRD2DRD3KDM4ERXFP1
SCHEMBL10004371 0.88 SMO (0.41) SMODRD2DRD3PTGES
SCHEMBL10003965 0.87 SMO (0.40) SMODRD2DRD3PTGESPARP1
SCHEMBL10004103 0.86 SMO (0.41) SMOKDM4ERXFP1TSHR
SCHEMBL10004681 0.81 SMO (0.43) SMOKDM4ERXFP1TSHR
SCHEMBL10004197 0.80 SMO (0.56) SMODRD2DRD3TSHREPHX2
SCHEMBL10004400 0.78 SMO (0.74) SMO
SCHEMBL10004243 0.78 CCNE1 (0.33) SMOKDM4E
SCHEMBL10004591 0.77 SMO (0.60) SMO
SCHEMBL10004444 0.77 SMO (0.67) SMODRD2DRD3KDM4EEPHX2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2471793-B1 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2016-10-05 — — EP disclosed
US-8614208-B2 Fused heterocyclic ring derivative and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-12-24 — — US disclosed
US-20120214795-A1 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-08-23 — — US disclosed
EP-2471793-A1 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2012-07-04 — — 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 (1 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-20120214795-A1 FUSED HETEROCYCLIC RING DERIVATIVE AND USE THEREOF SMO, GLI1, SHH SMO 1/4885DRD2 3437/4885DRD3 3748/4885

“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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