SCHEMBL14814944

SCHEMBL14814944

O=C(C(NCC(F)F)c1cccc(C(F)(F)F)c1)N1CC[C@@H]2CC[C@H](Oc3cnc(C4CC4)cn3)N2C1

nearest known ligand 0.38

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ KLRK1 P26718 4/20 0.38
▸ MICA Q29983 4/20 0.38
▸ RAET1L Q5VY80 3/20 0.35
▸ CCR2 P41597 8/20 0.34
▸ KCNH2 Q12809 5/20 0.34
▸ MAPK1 P28482 1/20 0.33
▸ SOS1 Q07889 2/20 0.32
▸ LIPE Q05469 1/20 0.32
▸ CHRM2 P08172 1/20 0.32
▸ CHRM4 P08173 1/20 0.32
▸ CHRM3 P20309 1/20 0.32
▸ HDAC1 Q13547 1/20 0.32
▸ HDAC8 Q9BY41 1/20 0.32
▸ HDAC6 Q9UBN7 1/20 0.32
▸ HDAC5 Q9UQL6 1/20 0.32
▸ DDR2 Q16832 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
SCHEMBL14815173 0.92 KLRK1 (0.37) KLRK1MICARAET1LCCR2KCNH2
SCHEMBL14815153 0.91 KLRK1 (0.40) KLRK1MICARAET1LCCR2KCNH2
SCHEMBL14815255 0.91 KLRK1 (0.37) KLRK1MICARAET1LCCR2KCNH2
SCHEMBL14815239 0.91 KLRK1 (0.37) KLRK1MICARAET1LCCR2KCNH2
SCHEMBL14815051 0.89 KLRK1 (0.40) KLRK1MICARAET1LCCR2KCNH2
SCHEMBL14815384 0.89 KLRK1 (0.40) KLRK1MICARAET1LCCR2KCNH2
SCHEMBL14815287 0.89 KLRK1 (0.40) KLRK1MICARAET1LCCR2KCNH2
SCHEMBL14815221 0.89 KLRK1 (0.40) KLRK1MICARAET1LCCR2KCNH2
SCHEMBL14814741 0.87 LIPE (0.39) KLRK1MICACCR2KCNH2MAPK1
SCHEMBL14815265 0.87 CCR2 (0.34) KLRK1MICACCR2KCNH2MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130085142-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS ABBVIE INC. (US) 2013-04-04 — — US claimed

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-20130085142-A1 SUBSTITUTED OCTAHYDROPYRROLO[1,2-a]PYRAZINES AS CALCIUM CHANNEL BLOCKERS CACNA1C, CACNA1E, CACNA1D KLRK1 2663/4885MICA 4676/4885RAET1L 4103/4885

“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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