SCHEMBL2821391

SCHEMBL2821391

OCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1

nearest known ligand 0.68

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
NOTUM Q6P988 5/20 0.68
HDAC1 Q13547 2/20 0.59
KDM1A O60341 1/20 0.55
TGM2 P21980 1/20 0.52
EPHB4 P54760 2/20 0.50
TEK Q02763 2/20 0.49
KDR P35968 1/20 0.46
S1PR1 P21453 2/20 0.46
HSP90AB1 P08238 3/20 0.44
HSP90AA1 P07900 1/20 0.44
CYP19A1 P11511 1/20 0.43
MAPT P10636 1/20 0.43

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
SCHEMBL2823001 0.88 HDAC1 (0.63) NOTUMHDAC1KDM1ATGM2EPHB4
SCHEMBL2819423 0.85 NOTUM (0.68) NOTUMHDAC1HSP90AB1HSP90AA1CYP19A1
SCHEMBL16206205 0.83 NOTUM (0.73) NOTUMHDAC1KDM1AHSP90AB1CYP19A1
SCHEMBL2821939 0.83 NOTUM (0.57) NOTUMHDAC1KDM1AEPHB4TEK
SCHEMBL28263507 0.81 EPHB4 (0.52) NOTUMHDAC1KDM1ATGM2EPHB4
SCHEMBL2822823 0.81 NOTUM (0.62) NOTUMHDAC1KDM1AS1PR1HSP90AB1
SCHEMBL2819739 0.81 NOTUM (0.62) NOTUMHDAC1S1PR1HSP90AB1CYP19A1
SCHEMBL28863788 0.81 NOTUM (0.71) NOTUMHSP90AB1CYP19A1MAPT
SCHEMBL6980467 0.81 NOTUM (1.00) NOTUMHDAC1HSP90AB1CYP19A1MAPT
SCHEMBL12885309 0.80 NOTUM (0.73) NOTUMHDAC1HSP90AB1CYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3083601-B1 PIPERIDINE DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN ESTEVE PHARMACEUTICALS SA (ES) 2020-09-09 EP disclosed
CN-105849096-B Piperidine derivatives having multimodal activity against pain 埃斯蒂文制药股份有限公司 2019-11-29 CN disclosed
US-9981942-B2 Piperidine derivatives having multimodal activity against pain LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2018-05-29 US disclosed
US-9981942-B2 Piperidine derivatives having multimodal activity against pain LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2018-05-29 US disclosed
US-20170001978-A1 PIPERIDINE DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN ESTEVE PHARMACEUTICALS, S.A. (ES) 2017-01-05 US disclosed
US-20170001978-A1 PIPERIDINE DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN ESTEVE PHARMACEUTICALS, S.A. (ES) 2017-01-05 US disclosed
EP-3083601-A1 PIPERIDINE DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN Laboratorios Del. Dr. Esteve, S.A. (ES) 2016-10-26 EP disclosed
CN-105849096-A Piperidine derivatives having multimodal activity against pain 埃斯蒂文博士实验室股份有限公司 2016-08-10 CN disclosed
WO-2015091939-A1 PIPERIDINE DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2015-06-25 WO disclosed
US-20100184815-A1 AGONISTS OF PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR-ALPHA MPM ASSET MANAGEMENT INVESTORS 2002 BVIII LLC 2010-07-22 US disclosed
WO-2010071813-A1 AGONISTS OF PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR-α ARYX THERAPEUTICS, INC. (US) 2010-06-24 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-20170001978-A1 PIPERIDINE DERIVATIVES HAVING MULTIMODAL ACTIVITY AGAINST PAIN OPRD1, OPRM1, OPRK1 NOTUM 2813/4885HDAC1 853/4885KDM1A 4423/4885
US-20100184815-A1 AGONISTS OF PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR-ALPHA PPARA, PPARD, PPARG NOTUM 815/4885HDAC1 1167/4885KDM1A 4155/4885

“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.