SCHEMBL16516433

SCHEMBL16516433

NC(=O)c1nn(-c2cccc(I)c2)c2ccc(OCCN3CCC3)cc12

nearest known ligand 0.63

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ MAP3K14 Q99558 9/20 0.63
▸ SCN9A Q15858 2/20 0.40
▸ KDM4E B2RXH2 3/20 0.39
▸ POLB P06746 2/20 0.39
▸ GAA P10253 1/20 0.39
▸ HTT P42858 1/20 0.39
▸ HTR1A P08908 1/20 0.38
▸ HTR7 P34969 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.38
▸ SMN1; SMN2 Q16637 1/20 0.38
▸ TSHR P16473 1/20 0.38

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
SCHEMBL16517529 0.92 MAP3K14 (0.65) MAP3K14KDM4EALDH1A1TSHR
SCHEMBL18673470 0.89 MAP3K14 (0.65) MAP3K14SCN9AKDM4EALDH1A1SMN1; SMN2
SCHEMBL16517361 0.85 MAP3K14 (0.47) MAP3K14SCN9ASMN1; SMN2
SCHEMBL18888148 0.81 MAP3K14 (0.67) MAP3K14KDM4EALDH1A1SMN1; SMN2TSHR
SCHEMBL16516438 0.80 MAP3K14 (0.56) MAP3K14SCN9ASMN1; SMN2
SCHEMBL16517635 0.78 MAP3K14 (1.00) MAP3K14
SCHEMBL16517632 0.78 MAP3K14 (1.00) MAP3K14
SCHEMBL17921006 0.78 MAP3K14 (0.74) MAP3K14
SCHEMBL16516985 0.75 GAA (0.43) MAP3K14SCN9AGAASMN1; SMN2
SCHEMBL18888087 0.75 MAP3K14 (0.75) MAP3K14

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
US-20170145034-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2017-05-25 — — US disclosed
US-20170145034-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2017-05-25 — — US disclosed
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-9605005-B2 Alkynyl alcohols and methods of use GENENTECH, INC. (US) 2017-03-28 — — 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
US-20160200739-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (CA) 2016-07-14 — — 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-20160096850-A9 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2016-04-07 — — US 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
US-20150065482-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2015-03-05 — — 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
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 514/4885SCN9A 760/4885KDM4E 2080/4885
US-20160096850-A9 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885SCN9A 760/4885KDM4E 2080/4885
US-20160200739-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885SCN9A 760/4885KDM4E 2080/4885
US-20170145034-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885SCN9A 760/4885KDM4E 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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