SCHEMBL16110897

SCHEMBL16110897

COC(C)(C)C1CCN(c2cccc3c2CCN(C(=O)O)C3)CC1

nearest known ligand 0.41

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ UCHL1 P09936 1/20 0.41
▸ TMEM97 Q5BJF2 3/20 0.39
▸ SIGMAR1 Q99720 3/20 0.39
▸ ABHD6 Q9BV23 5/20 0.39
▸ KLKB1 P03952 1/20 0.39
▸ DDB1 Q16531 1/20 0.36
▸ CRBN Q96SW2 1/20 0.36
▸ CPT2 P23786 2/20 0.36
▸ CPT1A P50416 2/20 0.36
▸ GPR119 Q8TDV5 1/20 0.34
▸ HTR1A P08908 3/20 0.34
▸ HTR1D P28221 2/20 0.34
▸ HTR1B P28222 2/20 0.34
▸ DRD2 P14416 1/20 0.34
▸ IDH1 O75874 1/20 0.34
▸ NOTUM Q6P988 1/20 0.33

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
SCHEMBL16111314 0.88 UCHL1 (0.41) UCHL1TMEM97SIGMAR1ABHD6KLKB1
SCHEMBL30239408 0.75 ALDH1A1 (0.42) TMEM97SIGMAR1
SCHEMBL21743913 0.72 NAMPT (0.53) UCHL1TMEM97SIGMAR1ABHD6DDB1
SCHEMBL16111103 0.70 KLKB1 (0.34) KLKB1
SCHEMBL5446306 0.69 TMEM97 (0.67) TMEM97SIGMAR1HTR1AHTR1DHTR1B
SCHEMBL14571502 0.68 CXCR3 (0.55) TMEM97SIGMAR1DRD2
SCHEMBL2804587 0.67 AKR1C3 (0.50) ABHD6DRD2NOTUM
SCHEMBL5778766 0.67 KDM4E (0.48) ABHD6CPT2CPT1A
SCHEMBL30924716 0.66 NPC1 (0.47) ABHD6NOTUM
SCHEMBL16111044 0.66 AKR1C3 (0.51) ABHD6HTR1ANOTUM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2978751-B1 TETRAHYDROISOQUINOLINES CONTAINING SUBSTITUTED AZOLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-12-05 — — EP disclosed
US-9738655-B2 Tetrahydroisoquinolines containing substituted azoles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-08-22 — — US disclosed
US-20160145263-A1 TETRAHYDROISOQUINOLINES CONTAINING SUBSTITUTED AZOLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2016-05-26 — — US disclosed
EP-2978751-A1 TETRAHYDROISOQUINOLINES CONTAINING SUBSTITUTED AZOLES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2016-02-03 — — EP disclosed
WO-2014160668-A1 TETRAHYDROISOQUINOLINES CONTAINING SUBSTITUTED AZOLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2014-10-02 — — WO 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-20160145263-A1 TETRAHYDROISOQUINOLINES CONTAINING SUBSTITUTED AZOLES AS FACTOR XIA INHIBITORS TFPI2, TFPI, F12 UCHL1 3621/4885TMEM97 4638/4885SIGMAR1 4863/4885

“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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