SCHEMBL3984017

SCHEMBL3984017

NC(=O)C1CC(c2ccc(N3CCOCC3=O)cc2)=NO1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
F10 P00742 3/20 0.45
ALDH1A1 P00352 1/20 0.43
CYP1A2 P05177 1/20 0.43
PDE4A P27815 1/20 0.43
PDE4B Q07343 1/20 0.43
PDE4C Q08493 1/20 0.43
PDE4D Q08499 1/20 0.43
LRRK2 Q5S007 1/20 0.42
APAF1 O14727 1/20 0.42
POLB P06746 1/20 0.42
GRK2 P25098 1/20 0.42
APOBEC3G Q9HC16 1/20 0.42
RAB9A P51151 3/20 0.42
NPC1 O15118 2/20 0.42
CASP1 P29466 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
PTGS2 P35354 4/20 0.41
MAPT P10636 1/20 0.40
MIF P14174 2/20 0.40
CA1 P00915 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
SCHEMBL3985640 0.90 ALDH1A1 (0.45) ALDH1A1CYP1A2PDE4APDE4BPDE4C
SCHEMBL3983909 0.83 ALDH1A1 (0.48) ALDH1A1CYP1A2PDE4APDE4BPDE4C
SCHEMBL3986992 0.83 MAPT (0.53) ALDH1A1CYP1A2PDE4APDE4BPDE4C
SCHEMBL3982910 0.82 NPC1 (0.48) ALDH1A1PDE4APDE4BPDE4CPDE4D
SCHEMBL3984020 0.81 F10 (0.59) F10RAB9APTGS2MIF
SCHEMBL3985283 0.81 PDE4A (0.42) ALDH1A1PDE4APDE4BPDE4CPDE4D
SCHEMBL3984128 0.78 PDE4A (0.46) ALDH1A1CYP1A2PDE4APDE4BPDE4C
SCHEMBL3981863 0.75 POLB (0.56) CYP1A2PDE4APDE4BPDE4CPDE4D
SCHEMBL3985968 0.73 HDAC6 (0.46) F10ALDH1A1PDE4APDE4BPDE4C
SCHEMBL3986544 0.73 MAPT (0.54) ALDH1A1CYP1A2PDE4APDE4BPDE4C

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 F10 23/4885ALDH1A1 468/4885CYP1A2 50/4885
US-20090298806-A1 FACTOR XA INHIBITORS TFPI, F12, F11 F10 8/4885ALDH1A1 974/4885CYP1A2 117/4885
US-20120178733-A1 FACTOR XA INHIBITORS TFPI, F12, F11 F10 8/4885ALDH1A1 974/4885CYP1A2 117/4885

“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.