SCHEMBL3986288

SCHEMBL3986288

COc1ccc(Oc2cc(C(=N)N(C)C)ccc2-c2cc(C(N)=O)on2)cc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2C19 P33261 1/20 0.42
MAPT P10636 1/20 0.41
PARP10 Q53GL7 2/20 0.40
SMN1; SMN2 Q16637 4/20 0.39
KDM4E B2RXH2 2/20 0.39
CSNK2A2 P19784 1/20 0.37
CSNK2A1 P68400 1/20 0.37
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
PARP1 P09874 1/20 0.36
PARP2 Q9UGN5 1/20 0.36
PARP4 Q9UKK3 1/20 0.36
RAB9A P51151 3/20 0.36
MEN1 O00255 1/20 0.36
KMT2A Q03164 1/20 0.36
RXFP1 Q9HBX9 1/20 0.36
CASP3 P42574 1/20 0.35
SENP8 Q96LD8 1/20 0.35

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
SCHEMBL3990122 0.92 SMN1; SMN2 (0.41) CYP1A2CYP3A4CYP2C19MAPTPARP10
SCHEMBL3981771 0.90 MKNK1 (0.40) CYP1A2CYP3A4CYP2C19MAPTSMN1; SMN2
SCHEMBL3989829 0.83 MAPT (0.41) CYP1A2CYP3A4CYP2C19MAPTPARP10
SCHEMBL3982396 0.82 F10 (0.37) CYP1A2CYP3A4CYP2C19PARP10SMN1; SMN2
SCHEMBL3990032 0.82 MAPK1 (0.40) SMN1; SMN2RAB9AALDH1A1PRSS1
SCHEMBL3989082 0.79 SMN1; SMN2 (0.38) CYP1A2CYP3A4CYP2C19MAPTSMN1; SMN2
SCHEMBL3979795 0.77 AR (0.39) CYP1A2CYP2C19SMN1; SMN2RAB9AMEN1
SCHEMBL4948012 0.77 MAPT (0.40) CYP1A2CYP3A4CYP2C19MAPTPARP10
SCHEMBL3985563 0.74 SMN1; SMN2 (0.51) CYP1A2CYP2C19MAPTSMN1; SMN2KDM4E
SCHEMBL1096677 0.74 ALDH1A1 (0.42) CYP1A2CYP3A4CYP2C19MAPTSMN1; 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 11 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
EP-1893572-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2008-03-05 EP 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
WO-2006002099-A2 FACTOR XA INHIBITORS MILLENNIUM PHARMACEUTICALS, INC. (US) 2006-01-05 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 (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 CYP1A2 50/4885CYP3A4 46/4885CYP2C19 24/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 CYP1A2 117/4885CYP3A4 120/4885CYP2C19 75/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 CYP1A2 117/4885CYP3A4 120/4885CYP2C19 75/4885

“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.