SCHEMBL16804971

SCHEMBL16804971

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

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MMP2 P08253 1/20 0.38
▸ MMP13 P45452 1/20 0.38
▸ MMP14 P50281 1/20 0.38
▸ CHEK2 O96017 1/20 0.34
▸ ATM Q13315 3/20 0.34
▸ TDO2 P48775 1/20 0.34
▸ TMEM97 Q5BJF2 1/20 0.34
▸ SIGMAR1 Q99720 1/20 0.34
▸ PAICS P22234 1/20 0.34
▸ FGFR1 P11362 1/20 0.34
▸ FGFR3 P22607 1/20 0.34
▸ PLA2G10 O15496 1/20 0.33
▸ WNT1 P04628 1/20 0.33
▸ CLK2 P49760 1/20 0.33
▸ CLK3 P49761 1/20 0.33
▸ GSK3B P49841 1/20 0.33
▸ DYRK1A Q13627 1/20 0.33
▸ CRHR1 P34998 1/20 0.32
▸ KAT2B Q92831 1/20 0.32
▸ KDM4E B2RXH2 1/20 0.32

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
SCHEMBL16804999 0.85 MMP2 (0.45) MMP2MMP13MMP14PLA2G10CRHR1
SCHEMBL16804964 0.84 NNMT (0.46) MMP2MMP13MMP14ATMPLA2G10
SCHEMBL16783031 0.81 NPC1 (0.42) TDO2TMEM97SIGMAR1PAICSKDM4E
SCHEMBL16804965 0.80 MMP2 (0.38) MMP2MMP13MMP14PLA2G10CRHR1
SCHEMBL16804951 0.80 PKM (0.41) MMP2MMP13MMP14PLA2G10KDM4E
SCHEMBL16804972 0.80 MMP13 (0.40) MMP2MMP13MMP14ATMKDM4E
SCHEMBL16808951 0.79 MMP2 (0.37) MMP2MMP13MMP14PLA2G10DYRK1A
SCHEMBL16804962 0.78 MMP2 (0.41) MMP2MMP13MMP14PLA2G10
SCHEMBL16856612 0.78 MMP2 (0.43) MMP2MMP13MMP14PLA2G10KDM4E
SCHEMBL16783060 0.77 MMP2 (0.40) MMP2MMP13MMP14PLA2G10ALDH1A1

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 MMP2 4592/4885MMP13 3006/4885MMP14 3415/4885

“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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