SCHEMBL3813604

SCHEMBL3813604

CN(C)C(=O)c1cccc(C#N)c1

nearest known ligand 0.56

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.56
HSD17B10 Q99714 2/20 0.51
KDM4E B2RXH2 1/20 0.50
HTT P42858 1/20 0.50
SMN1; SMN2 Q16637 1/20 0.50
TSHR P16473 1/20 0.48
GRM5 P41594 3/20 0.48
ALDH1A1 P00352 1/20 0.46
POLB P06746 1/20 0.46
PDK1 Q15118 1/20 0.46
ADORA2A P29274 1/20 0.44
PTGDR2 Q9Y5Y4 1/20 0.44
MEN1 O00255 1/20 0.44
USP2 O75604 1/20 0.44
KMT2A Q03164 1/20 0.44
ERN1 O75460 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
SCHEMBL30784948 1.00 GSK3B (0.56) GSK3BHSD17B10KDM4EHTTSMN1; SMN2
SCHEMBL27782372 0.86 GSK3B (0.53) GSK3BHSD17B10KDM4EHTTSMN1; SMN2
SCHEMBL310054 0.83 GSK3B (0.50) GSK3BHSD17B10KDM4EHTTSMN1; SMN2
SCHEMBL11688423 0.83 GSK3B (0.50) GSK3BHSD17B10KDM4EHTTSMN1; SMN2
Hydrochloric Acid SCHEMBL11688435 0.83 GSK3B (0.50) GSK3BHSD17B10KDM4EHTTSMN1; SMN2
SCHEMBL18816698 0.82 HSD17B10 (0.54) GSK3BHSD17B10KDM4EHTTSMN1; SMN2
SCHEMBL12084895 0.81 GSK3B (0.51) GSK3BHSD17B10KDM4EHTTSMN1; SMN2
SCHEMBL4918506 0.81 HPGD (0.61) GSK3BHSD17B10SMN1; SMN2TSHRGRM5
SCHEMBL12989219 0.81 GSK3B (0.55) GSK3BHSD17B10KDM4EHTTSMN1; SMN2
SCHEMBL28406191 0.81 PTGDR2 (0.49) SMN1; SMN2ALDH1A1PTGDR2MEN1KMT2A

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
US-9657015-B2 Substituted bicyclic dihydropyrimidinones and their use as inhibitors of neutrophil elastase activity BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2017-05-23 US disclosed
US-20130281476-A1 Modulators of Muscarinic Receptors VERTEX PHARMACEUTICALS INCORPORATED 2013-10-24 US disclosed
US-8497295-B2 Spiroindoline modulators of muscarinic receptors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-07-30 US disclosed
EP-1348706-B1 SUBSTITUTED THIAZOLE DERIVATIVES BEARING 3-PYRIDYL GROUPS, PROCESS FOR PREPARING THE SAME AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2009-08-19 EP disclosed
EP-1784450-B1 METHOD FOR UNDISTORTED PIGMENTATION OF PARTIALLY CRYSTALLINE PLASTICS CLARIANT PRODUKTE DEUTSCHLAND (DE) 2009-07-15 EP disclosed
US-7067537-B2 Substituted thiazole derivatives bearing 3-pyridyl groups, process for preparing the same and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2006-06-27 US disclosed
US-20040072876-A1 Substituted thiazole derivatives bearing 3-pyridyl groups, process for preparing the same and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2004-04-15 US disclosed
EP-1348706-A1 SUBSTITUTED THIAZOLE DERIVATIVES BEARING 3-PYRIDYL GROUPS, PROCESS FOR PREPARING THE SAME AND USE THEREOF Takeda Chemical Industries, Ltd. (JP) 2003-10-01 EP disclosed
EP-0132851-B1 5-SUBSTITUTED(1,2,4)TRIAZOLO(1,5-C)PYRIMIDIN-2-AMINES AMERICAN CYANAMID COMPANY (US) 1989-10-04 EP disclosed
US-4579848-A ANTIASTHMA AGENTS AMERICAN CYANAMID COMPANY (US) 1986-04-01 US disclosed
EP-0132851-A1 5-Substituted(1,2,4)triazolo(1,5-c)pyrimidin-2-amines AMERICAN CYANAMID COMPANY (US) 1985-02-13 EP 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-20130281476-A1 Modulators of Muscarinic Receptors CHRM3, CHRM5, CHRM2 GSK3B 2680/4885HSD17B10 2647/4885KDM4E 3396/4885
US-20040072876-A1 Substituted thiazole derivatives bearing 3-pyridyl groups, process for preparing the same and use thereof CYP17A1, CYP21A2, HSD17B1 GSK3B 1171/4885HSD17B10 22/4885KDM4E 1126/4885

“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.