SCHEMBL16516723

SCHEMBL16516723

O=C(O)c1nn(-c2cccc(I)c2)c2nnccc12

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
▸ MAP3K14 Q99558 1/20 0.43
▸ ALDH1A1 P00352 3/20 0.40
▸ KDM4E B2RXH2 2/20 0.40
▸ STAT1 P42224 2/20 0.38
▸ MAPK1 P28482 1/20 0.37
▸ MPO P05164 1/20 0.37
▸ HTT P42858 1/20 0.37
▸ POLB P06746 2/20 0.36
▸ CA1 P00915 3/20 0.36
▸ CA2 P00918 3/20 0.36
▸ APP P05067 1/20 0.35
▸ MAPT P10636 1/20 0.35
▸ ADORA1 P30542 1/20 0.35
▸ FAAH O00519 1/20 0.34
▸ MGLL Q99685 1/20 0.34
▸ PKM P14618 1/20 0.34
▸ HPGD P15428 2/20 0.33
▸ TSHR P16473 1/20 0.33

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
SCHEMBL16532655 0.85 MAP3K14 (0.43) MAP3K14ALDH1A1KDM4EMAPK1MPO
SCHEMBL16517347 0.80 MAP3K14 (0.44) MAP3K14ALDH1A1KDM4ESTAT1MAPK1
SCHEMBL16517699 0.79 MAP3K14 (0.43) MAP3K14ALDH1A1KDM4ESTAT1MAPK1
SCHEMBL16516700 0.77 STAT1 (0.49) MAP3K14ALDH1A1KDM4ESTAT1MAPK1
SCHEMBL16516710 0.76 MAP3K14 (0.43) MAP3K14ALDH1A1KDM4ESTAT1MAPK1
SCHEMBL16516816 0.74 MAP3K14 (0.53) MAP3K14MAPT
SCHEMBL18673586 0.73 GAA (0.56) MAP3K14ALDH1A1KDM4EMAPTPKM
SCHEMBL16517487 0.73 MAP3K14 (0.51) MAP3K14ALDH1A1KDM4EHTTPOLB
SCHEMBL16517675 0.73 MAP3K14 (0.48) MAP3K14ALDH1A1KDM4ESTAT1MAPK1
SCHEMBL16517506 0.72 MAP3K14 (0.45) MAP3K14ALDH1A1KDM4ESTAT1MAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170145034-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2017-05-25 — — US disclosed
US-9605005-B2 Alkynyl alcohols and methods of use GENENTECH, INC. (US) 2017-03-28 — — US disclosed
US-20160200739-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (CA) 2016-07-14 — — US disclosed
EP-3036230-A1 ALKYNYL ALCOHOLS AND METHODS OF USE F. Hoffmann-La Roche AG (CH) 2016-06-29 — — EP disclosed
US-20160096850-A9 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2016-04-07 — — US disclosed
US-20150065482-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2015-03-05 — — US disclosed
WO-2015025025-A1 ALKYNYL ALCOHOLS AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2015-02-26 — — 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 (4 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-20150065482-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885ALDH1A1 26/4885KDM4E 2080/4885
US-20160096850-A9 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885ALDH1A1 26/4885KDM4E 2080/4885
US-20160200739-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885ALDH1A1 26/4885KDM4E 2080/4885
US-20170145034-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885ALDH1A1 26/4885KDM4E 2080/4885

“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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