SCHEMBL16804986

SCHEMBL16804986

COC(=O)c1cc(-c2cnc(C3CC3)cc2C(F)(F)F)n(C)n1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HPGD P15428 3/20 0.38
▸ POLB P06746 2/20 0.38
▸ CYP1A2 P05177 1/20 0.38
▸ CYP2D6 P10635 1/20 0.38
▸ CYP2C9 P11712 1/20 0.38
▸ CHRNB2 P17787 5/20 0.37
▸ CHRNB4 P30926 5/20 0.37
▸ CHRNA3 P32297 5/20 0.37
▸ CHRNA4 P43681 5/20 0.37
▸ RBP4 P02753 1/20 0.37
▸ TSHR P16473 1/20 0.36
▸ TDP1 Q9NUW8 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.36
▸ NPC1 O15118 1/20 0.35
▸ PKM P14618 1/20 0.35
▸ SMN1; SMN2 Q16637 3/20 0.35
▸ HCRTR1 O43613 2/20 0.35
▸ HCRTR2 O43614 2/20 0.35
▸ CNR2 P34972 2/20 0.35
▸ KDM4E B2RXH2 2/20 0.35

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
SCHEMBL16804991 0.84 NPC1 (0.39) HPGDRBP4NPC1PKMSMN1; SMN2
SCHEMBL16804994 0.84 PDE4D (0.37) POLBCHRNB2CHRNB4CHRNA3CHRNA4
SCHEMBL16804987 0.83 NPC1 (0.39) HPGDCHRNB2CHRNB4CHRNA3CHRNA4
SCHEMBL16783100 0.83 STIM1 (0.42) HPGDPOLBCHRNB2CHRNB4CHRNA3
SCHEMBL16804995 0.82 MAPT (0.40) HPGDPOLBNPC1PKMSMN1; SMN2
SCHEMBL16783094 0.81 CRACR2A (0.45) CHRNB2CHRNB4CHRNA3CHRNA4HSD17B10
SCHEMBL16804982 0.80 MMP2 (0.40) HPGDNPC1PKMSMN1; SMN2HCRTR1
SCHEMBL16856679 0.78 CHRNB2 (0.35) HPGDPOLBCYP1A2CYP2D6CYP2C9
SCHEMBL16808978 0.77 PKM (0.36) HPGDNPC1PKMSMN1; SMN2HCRTR1
SCHEMBL16804983 0.76 MMP2 (0.37) CYP1A2CYP2C9CHRNB2CHRNB4CHRNA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2015090579-A1 PYRAZOLYL-BASED CARBOXAMIDES IV Grünenthal GmbH (DE) 2015-06-25 — — WO disclosed
US-20150166505-A1 PYRIDINYL-SUBSTITUTED PYRAZOLYL CARBOXAMIDES Grünenthal GmbH (DE) 2015-06-18 — — US disclosed
US-20150166505-A1 PYRIDINYL-SUBSTITUTED PYRAZOLYL CARBOXAMIDES Grünenthal GmbH (DE) 2015-06-18 — — 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 (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-20150166505-A1 PYRIDINYL-SUBSTITUTED PYRAZOLYL CARBOXAMIDES AADAC, NLRP3, NOD2 HPGD 315/4885POLB 2005/4885CYP1A2 638/4885

“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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