SCHEMBL2399787

SCHEMBL2399787

O=C(c1ccccc1)N1CCNC1

nearest known ligand 0.79

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 1/20 0.79
HPGD P15428 2/20 0.56
ACHE P22303 1/20 0.54
CHRNB2 P17787 2/20 0.53
CHRNB4 P30926 2/20 0.53
CHRNA3 P32297 2/20 0.53
CHRNA7 P36544 2/20 0.53
CHRNA4 P43681 2/20 0.53
USP2 O75604 2/20 0.50
ALDH1A1 P00352 2/20 0.50
EPHX1 P07099 1/20 0.50
L3MBTL3 Q96JM7 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
CCNC P24863 1/20 0.49
CDK8 P49336 1/20 0.49
BLM P54132 1/20 0.49
POLB P06746 1/20 0.47
TSHR P16473 1/20 0.47
HSD17B10 Q99714 1/20 0.47

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
SCHEMBL27728268 0.89 SIGMAR1 (0.64) SIGMAR1HPGDACHECHRNB2CHRNB4
SCHEMBL28393 0.89 SIGMAR1 (1.00) SIGMAR1HPGDACHECHRNB2CHRNB4
SCHEMBL894920 0.89 SIGMAR1 (1.00) SIGMAR1HPGDACHECHRNB2CHRNB4
Piperazine SCHEMBL28228981 0.87 SIGMAR1 (0.96) SIGMAR1HPGDACHECHRNB2CHRNB4
SCHEMBL9644712 0.87 SIGMAR1 (0.96) SIGMAR1HPGDACHEUSP2ALDH1A1
Hydrochloric Acid SCHEMBL1597474 0.87 SIGMAR1 (0.96) SIGMAR1HPGDACHECHRNB2CHRNB4
SCHEMBL17517821 0.86 SIGMAR1 (0.68) SIGMAR1HPGDACHECHRNB2CHRNB4
Piperazine SCHEMBL27760905 0.85 SIGMAR1 (0.93) SIGMAR1HPGDACHECHRNB2CHRNB4
Formic Acid SCHEMBL7986200 0.82 SIGMAR1 (0.86) SIGMAR1HPGDACHECHRNB2CHRNB4
SCHEMBL3423662 0.82 SIGMAR1 (0.86) SIGMAR1HPGDACHEUSP2ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102140095-A Green new process for preparing tizanidine hydrochloride CHANGZHOU YABANG PHARMACEUTICAL CO LTD 2011-08-03 CN claimed
US-20130225644-A1 MODIFIED LYSINE-MIMETIC COMPOUNDS ZEALAND PHARMA A/S (DK) 2013-08-29 US disclosed
US-8431540-B2 Modified lysine-mimetic compounds ZEALAND PHARMA A/S (DK) 2013-04-30 US disclosed
US-20120245106-A1 MODIFIED LYSINE-MIMETIC COMPOUNDS ZEALAND PHARMA A/S (DK) 2012-09-27 US disclosed
US-8026272-B2 Modified lysine-mimetic compounds ZEALAND PHARMA A/S (DK) 2011-09-27 US disclosed
CN-102140095-A Green new process for preparing tizanidine hydrochloride CHANGZHOU YABANG PHARMACEUTICAL CO LTD 2011-08-03 CN disclosed
US-20100249206-A1 MODIFIED LYSINE-MIMETIC COMPOUNDS Zealand Pharma A/S and Wyeth 2010-09-30 US disclosed
US-7622496-B2 antiarrhythmia agents; 1-(2-Amino-acetyl)-4-(benzoylamino)-pyrrolidine-2-carboxylic acid; desirable bioavailability properties ZEALAND PHARMA A/S (DK) 2009-11-24 US disclosed
US-20070149460-A1 Modified lysine-mimetic compounds ZEALAND PHARMA A/S (DK) 2007-06-28 US 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 (4 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-20120245106-A1 MODIFIED LYSINE-MIMETIC COMPOUNDS MYLK2, KCNN2, KCNN1 SIGMAR1 3221/4885HPGD 2033/4885ACHE 269/4885
US-20130225644-A1 MODIFIED LYSINE-MIMETIC COMPOUNDS MYLK2, KCNN2, KCNN1 SIGMAR1 3221/4885HPGD 2033/4885ACHE 269/4885
US-20100249206-A1 MODIFIED LYSINE-MIMETIC COMPOUNDS MYLK2, KCNN2, KCNN1 SIGMAR1 3221/4885HPGD 2033/4885ACHE 269/4885
US-20070149460-A1 Modified lysine-mimetic compounds MYLK2, KCNN2, KCNN1 SIGMAR1 3221/4885HPGD 2033/4885ACHE 269/4885

“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.