SCHEMBL3987367

SCHEMBL3987367

COc1ccc(-c2ccc(-c3cc(CN)on3)cc2)c(CN2CCCC2)c1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTPN1 P18031 6/20 0.46
NOTUM Q6P988 2/20 0.43
MAPT P10636 3/20 0.43
ALDH1A1 P00352 2/20 0.43
HTT P42858 1/20 0.43
SMN1; SMN2 Q16637 3/20 0.42
L3MBTL1 Q9Y468 2/20 0.42
NPC1 O15118 2/20 0.42
RAB9A P51151 2/20 0.42
TDP1 Q9NUW8 1/20 0.42
CA12 O43570 1/20 0.41
CA9 Q16790 1/20 0.41
CYP1A2 P05177 1/20 0.41
TRPV1 Q8NER1 2/20 0.41
MAOA P21397 1/20 0.40

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
SCHEMBL3990132 0.92 PTPN1 (0.46) PTPN1NOTUMMAPTALDH1A1HTT
SCHEMBL3987364 0.83 TRPV1 (0.45) PTPN1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL3990006 0.82 NOTUM (0.55) NOTUMMAPTSMN1; SMN2CA12CA9
SCHEMBL3988040 0.81 NOTUM (0.48) PTPN1NOTUMMAPTALDH1A1HTT
Hydrochloric Acid SCHEMBL8574733 0.80 SMN1; SMN2 (0.54) PTPN1MAPTALDH1A1HTTSMN1; SMN2
Hydrochloric Acid SCHEMBL8576552 0.79 SMN1; SMN2 (0.53) PTPN1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL2898452 0.78 NOTUM (0.64) NOTUMMAPTALDH1A1HTTSMN1; SMN2
SCHEMBL1095859 0.77 ALDH1A1 (0.48) PTPN1MAPTALDH1A1HTTSMN1; SMN2
SCHEMBL3984433 0.76 NOTUM (0.58) NOTUMALDH1A1
SCHEMBL3990130 0.75 PTPN1 (0.44) PTPN1MAPTALDH1A1HTTSMN1; SMN2

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
EP-1893572-B1 FACTOR XA INHIBITORS MILLENNIUM PHARM INC (US) 2016-12-14 EP claimed
US-20090298806-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2009-12-03 US claimed
US-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-05-11 US claimed
EP-1893572-B1 FACTOR XA INHIBITORS MILLENNIUM PHARM INC (US) 2016-12-14 EP disclosed
US-8377974-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2013-02-19 US disclosed
US-20120178733-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2012-07-12 US disclosed
US-20090298806-A1 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. 2009-12-03 US disclosed
US-7521470-B2 Factor Xa inhibitors MILLENNIUM PHARMACEUTICALS, INC. (US) 2009-04-21 US disclosed
US-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-05-11 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 (3 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-20060100193-A1 5-Chloro-N-((1-(4-(2-oxopyridin-1(2H)-yl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)thiophene-2-carboxamide; 5-Chloro-thiophene-2-carboxylic acid (3-p-tolyl-4,5-dihydro-isoxazol-5-ylmethyl)-amide; undesirable thrombosis inhibitor TFPI, TFPI2, F12 PTPN1 437/4885NOTUM 1205/4885MAPT 3962/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 PTPN1 1312/4885NOTUM 578/4885MAPT 3722/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 PTPN1 1312/4885NOTUM 578/4885MAPT 3722/4885

“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.