SCHEMBL1684115

SCHEMBL1684115

O=C(NOCc1ccccc1)c1cc2ncn(Cc3ccc(F)cc3)c2cn1

nearest known ligand 0.47

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MMP13 P45452 3/20 0.47
IDO1 P14902 1/20 0.46
GRM2 Q14416 1/20 0.42
HDAC1 Q13547 2/20 0.42
HDAC6 Q9UBN7 1/20 0.42
HDAC8 Q9BY41 1/20 0.42
ALDH1A1 P00352 1/20 0.41
SMN1; SMN2 Q16637 1/20 0.41
NR1I2 O75469 2/20 0.41
PRKAA2 P54646 1/20 0.40
RAB9A P51151 2/20 0.40
NPC1 O15118 1/20 0.40
EGLN3 Q9H6Z9 1/20 0.40
TNF P01375 1/20 0.40
CYP11B1 P15538 1/20 0.40
CYP11B2 P19099 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
SCHEMBL2945252 0.88 MMP13 (0.44) MMP13IDO1GRM2HDAC1HDAC6
SCHEMBL2951388 0.88 MMP13 (0.48) MMP13IDO1GRM2HDAC1HDAC6
SCHEMBL2951434 0.85 MMP13 (0.48) MMP13IDO1GRM2HDAC1HDAC6
SCHEMBL2945083 0.84 MMP13 (0.44) MMP13IDO1GRM2HDAC1HDAC6
SCHEMBL4805639 0.82 HDAC1 (0.52) MMP13IDO1HDAC1HDAC6HDAC8
SCHEMBL2945228 0.81 MMP13 (0.51) MMP13IDO1GRM2HDAC1HDAC6
SCHEMBL2943246 0.80 MMP13 (0.50) MMP13IDO1GRM2HDAC1HDAC6
SCHEMBL2946785 0.79 CYP11B1 (0.46) MMP13IDO1GRM2ALDH1A1SMN1; SMN2
SCHEMBL4909246 0.77 EGLN1 (0.44) MMP13IDO1HDAC1HDAC6HDAC8
SCHEMBL2945255 0.76 MMP13 (0.41) MMP13IDO1GRM2HDAC1HDAC6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1558611-B1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE PFIZER (US) 2010-01-06 EP claimed
US-20080221154-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE PFIZER INC 2008-09-11 US claimed
US-7135482-B2 HIV-integrase inhibitors, pharmaceutical compositions, and methods for their use AGOURON PHARMACEUTICALS, INC. (US) 2006-11-14 US claimed
US-20040147547-A1 HIV-integrase inhibitors, pharmaceutical compositions, and methods for their use AGOURON PHARMACEUTICALS, INC. 2004-07-29 US claimed
WO-2011041512-A2 COMPOSITIONS AND METHODS FOR TREATING MLV-INFECTION, AND PREVENTING AND TREATING MLV-INITIATED DISEASES EMORY UNIVERSITY (US) 2011-04-07 WO disclosed
EP-1558611-B1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE PFIZER (US) 2010-01-06 EP disclosed
EP-1558611-B1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE PFIZER (US) 2010-01-06 EP disclosed
US-20080221154-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE PFIZER INC 2008-09-11 US disclosed
US-20080221154-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE PFIZER INC 2008-09-11 US disclosed
US-20080221154-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE PFIZER INC 2008-09-11 US disclosed
US-7368571-B2 HIV-Integrase inhibitors, pharmaceutical compositions and methods for their use PFIZER INC (US) 2008-05-06 US disclosed
US-7368571-B2 HIV-Integrase inhibitors, pharmaceutical compositions and methods for their use PFIZER INC (US) 2008-05-06 US disclosed
US-7368571-B2 HIV-Integrase inhibitors, pharmaceutical compositions and methods for their use PFIZER INC (US) 2008-05-06 US disclosed
US-20070004768-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS AND METHODS FOR THEIR USE AGOURON PHARMACEUTICALS, INC. 2007-01-04 US disclosed
US-20070004768-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS AND METHODS FOR THEIR USE AGOURON PHARMACEUTICALS, INC. 2007-01-04 US disclosed
US-20070004768-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS AND METHODS FOR THEIR USE AGOURON PHARMACEUTICALS, INC. 2007-01-04 US disclosed
US-7135482-B2 HIV-integrase inhibitors, pharmaceutical compositions, and methods for their use AGOURON PHARMACEUTICALS, INC. (US) 2006-11-14 US disclosed
US-20040147547-A1 HIV-integrase inhibitors, pharmaceutical compositions, and methods for their use AGOURON PHARMACEUTICALS, INC. 2004-07-29 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-20040147547-A1 HIV-integrase inhibitors, pharmaceutical compositions, and methods for their use IMPDH1, POLA1, POLB MMP13 1251/4885IDO1 45/4885GRM2 3852/4885
US-20070004768-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS AND METHODS FOR THEIR USE TYMP, IMPDH1, POLB MMP13 1099/4885IDO1 81/4885GRM2 4046/4885
US-20080221154-A1 HIV-INTEGRASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR THEIR USE TYMP, IMPDH1, POLB MMP13 1047/4885IDO1 103/4885GRM2 3973/4885

“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.