SCHEMBL2069926

SCHEMBL2069926

C#CC(C)(C)Oc1ccc(I)c([N+](=O)[O-])c1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ PARP1 P09874 1/20 0.40
▸ MEN1 O00255 2/20 0.39
▸ KMT2A Q03164 2/20 0.39
▸ ALDH1A1 P00352 4/20 0.37
▸ MAPK1 P28482 2/20 0.37
▸ HTT P42858 1/20 0.34
▸ MAPT P10636 5/20 0.33
▸ NPC1 O15118 3/20 0.33
▸ RAB9A P51151 3/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ CYP3A4 P08684 1/20 0.33
▸ CYP2C9 P11712 1/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ LMNA P02545 2/20 0.33
▸ ELANE P08246 1/20 0.33
▸ NPSR1 Q6W5P4 2/20 0.32
▸ GPR35 Q9HC97 1/20 0.31
▸ HPGD P15428 1/20 0.31
▸ PTPN1 P18031 1/20 0.31

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
SCHEMBL31254019 0.83 ALDH1A1 (0.41) MEN1KMT2AALDH1A1MAPK1HTT
SCHEMBL16694332 0.80 GPR35 (0.45) MEN1KMT2AALDH1A1MAPK1HTT
SCHEMBL31125240 0.80 ATM (0.46) MEN1KMT2AALDH1A1MAPK1HTT
SCHEMBL12844867 0.78 MEN1 (0.35) PARP1MEN1KMT2AALDH1A1MAPK1
SCHEMBL3495810 0.77 PARP1 (0.45) PARP1MEN1KMT2AALDH1A1MAPK1
SCHEMBL7766740 0.75 MAPT (0.44) MEN1KMT2AALDH1A1MAPK1HTT
SCHEMBL703717 0.75 ALDH1A1 (0.55) PARP1MEN1KMT2AALDH1A1MAPK1
SCHEMBL30777879 0.75 ALDH1A1 (0.55) PARP1MEN1KMT2AALDH1A1MAPK1
SCHEMBL2004503 0.74 MAPT (0.38) MEN1KMT2AALDH1A1MAPK1HTT
SCHEMBL12501510 0.74 ELANE (0.34) ELANE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20110166170-A1 SYNTHESIS OF AVRAINVILLAMIDE, STEPHACIDIN B, AND ANALOGUES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2011-07-07 — — US disclosed
US-20110166170-A1 SYNTHESIS OF AVRAINVILLAMIDE, STEPHACIDIN B, AND ANALOGUES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2011-07-07 — — US disclosed
US-7902196-B2 Synthesis of avrainvillamide, strephacidin B, and analogues thereof PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2011-03-08 — — US disclosed
US-7902196-B2 Synthesis of avrainvillamide, strephacidin B, and analogues thereof PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2011-03-08 — — US disclosed
US-7902196-B2 Synthesis of avrainvillamide, strephacidin B, and analogues thereof PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2011-03-08 — — US disclosed
US-20090143581-A1 SYNTHESIS OF AVRAINVILLAMIDE, STREPHACIDIN B, AND ANALOGUES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2009-06-04 — — US disclosed
US-20090143581-A1 SYNTHESIS OF AVRAINVILLAMIDE, STREPHACIDIN B, AND ANALOGUES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2009-06-04 — — US disclosed
US-20090143581-A1 SYNTHESIS OF AVRAINVILLAMIDE, STREPHACIDIN B, AND ANALOGUES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2009-06-04 — — US disclosed
EP-1863800-A2 SYNTHESIS OF AVRAINVILLAMIDE, STEPHACIDIN B, AND ANALOGUES THEREOF The President and Fellows of Harvard College (US) 2007-12-12 — — EP disclosed
WO-2006102097-A2 SYNTHESIS OF AVRAINVILLAMIDE, STEPHACIDIN B, AND ANALOGUES THEREOF PRESIDENT AND FELLOWS OF HARVARD COLLEGE (US) 2006-09-28 — — 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 (2 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-20110166170-A1 SYNTHESIS OF AVRAINVILLAMIDE, STEPHACIDIN B, AND ANALOGUES THEREOF MDN1, VASP, ATRIP PARP1 440/4885MEN1 931/4885KMT2A 2069/4885
US-20090143581-A1 SYNTHESIS OF AVRAINVILLAMIDE, STREPHACIDIN B, AND ANALOGUES THEREOF MDN1, BIRC3, STAMBP PARP1 451/4885MEN1 1037/4885KMT2A 2230/4885

“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.

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