SCHEMBL19631845

SCHEMBL19631845

CC1(C)CC(C#N)(N2CCCN(Cc3ccccc3)CC2)CCO1

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.52
OPRM1 P35372 2/20 0.43
SIGMAR1 Q99720 5/20 0.41
KCNH2 Q12809 1/20 0.41
LMNA P02545 3/20 0.39
TP53 P04637 1/20 0.39
HPGD P15428 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
HIF1A Q16665 1/20 0.39
MC4R P32245 1/20 0.38
CHKA P35790 1/20 0.38
MMP2 P08253 1/20 0.37
MMP9 P14780 1/20 0.37
POLB P06746 1/20 0.37
TMEM97 Q5BJF2 1/20 0.37
CCR2 P41597 1/20 0.37
OPRL1 P41146 1/20 0.37
HRH3 Q9Y5N1 1/20 0.37
TSHR P16473 1/20 0.37

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
SCHEMBL18458522 0.96 ALDH1A1 (0.56) ALDH1A1OPRM1SIGMAR1KCNH2LMNA
SCHEMBL19631958 0.84 ALDH1A1 (0.54) ALDH1A1OPRM1SIGMAR1LMNASMN1; SMN2
SCHEMBL18458520 0.83 OPRM1 (0.45) ALDH1A1OPRM1SIGMAR1KCNH2LMNA
SCHEMBL19631583 0.81 ALDH1A1 (0.47) ALDH1A1OPRM1SIGMAR1KCNH2
SCHEMBL19631585 0.81 SIGMAR1 (0.47) ALDH1A1OPRM1SIGMAR1LMNATP53
SCHEMBL19631774 0.79 SIGMAR1 (0.50) OPRM1SIGMAR1KCNH2LMNAMC4R
SCHEMBL3523156 0.79 OPRM1 (0.52) OPRM1SIGMAR1KCNH2LMNAMC4R
SCHEMBL18458358 0.77 OPRM1 (0.56) ALDH1A1OPRM1SIGMAR1LMNAHIF1A
SCHEMBL22441511 0.77 OPRM1 (0.59) ALDH1A1OPRM1SIGMAR1LMNAHIF1A
SCHEMBL22169604 0.77 ALDH1A1 (0.79) ALDH1A1TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10807970-B2 Tetrahydropyran and thiopyran derivatives having multimodal activity against pain ESTEVE PHARMACEUTICALS, S.A. (ES) 2020-10-20 US disclosed
US-10807970-B2 Tetrahydropyran and thiopyran derivatives having multimodal activity against pain ESTEVE PHARMACEUTICALS, S.A. (ES) 2020-10-20 US disclosed
EP-3458450-B1 TETRAHYDROPYRAN DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN ESTEVE PHARMACEUTICALS SA (ES) 2020-07-01 EP disclosed
EP-3458450-B1 TETRAHYDROPYRAN DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN ESTEVE PHARMACEUTICALS SA (ES) 2020-07-01 EP disclosed
US-20190241544-A1 TETRAHYDROPYRAN AND THIOPYRAN DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN ESTEVE PHARMACEUTICALS, S.A. (ES) 2019-08-08 US disclosed
US-20190241544-A1 TETRAHYDROPYRAN AND THIOPYRAN DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN ESTEVE PHARMACEUTICALS, S.A. (ES) 2019-08-08 US disclosed
WO-2017198339-A1 TETRAHYDROPYRAN AND THIOPYRAN DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2017-11-23 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 (2 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-20190241544-A1 TETRAHYDROPYRAN AND THIOPYRAN DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN OPRD1, SIGMAR1, OPRK1 ALDH1A1 2389/4885OPRM1 4/4885SIGMAR1 2/4885
US-10807970-B2 Tetrahydropyran and thiopyran derivatives having multimodal activity against pain OPRD1, SIGMAR1, OPRK1 ALDH1A1 2389/4885OPRM1 4/4885SIGMAR1 2/4885

“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.