SCHEMBL16532655

SCHEMBL16532655

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

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAP3K14 Q99558 1/20 0.43
▸ GAA P10253 3/20 0.42
▸ MPO P05164 1/20 0.42
▸ CYP2C9 P11712 3/20 0.39
▸ CYP2C19 P33261 3/20 0.39
▸ CYP1A2 P05177 2/20 0.39
▸ SMN1; SMN2 Q16637 1/20 0.39
▸ TP53 P04637 1/20 0.38
▸ KMT2A Q03164 3/20 0.38
▸ MEN1 O00255 2/20 0.38
▸ MAPK1 P28482 1/20 0.38
▸ MAPT P10636 2/20 0.37
▸ CYP3A4 P08684 2/20 0.37
▸ ALDH1A1 P00352 2/20 0.37
▸ NPSR1 Q6W5P4 1/20 0.37
▸ KDM4E B2RXH2 1/20 0.37
▸ CA1 P00915 1/20 0.36
▸ CA2 P00918 1/20 0.36
▸ F2 P00734 1/20 0.36
▸ PLAU P00749 1/20 0.36

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
SCHEMBL18673586 0.88 GAA (0.56) MAP3K14GAACYP2C9CYP2C19CYP1A2
SCHEMBL16516723 0.85 MAP3K14 (0.43) MAP3K14MPOMAPK1MAPTALDH1A1
SCHEMBL16517591 0.82 MAP3K14 (0.44) MAP3K14GAAMPOCYP2C9CYP2C19
SCHEMBL16516726 0.81 MAP3K14 (0.42) MAP3K14GAAMPOCYP2C9CYP2C19
SCHEMBL16532431 0.80 ELANE (0.51) MAP3K14GAAMPOCYP2C9CYP2C19
SCHEMBL16517277 0.78 ELANE (0.43) MAP3K14GAAMPOCYP2C9CYP2C19
SCHEMBL16532594 0.77 MAP3K14 (0.51) MAP3K14MPOMAPT
SCHEMBL16516971 0.76 ELANE (0.48) MAP3K14GAAMPOCYP2C9CYP2C19
SCHEMBL16532690 0.75 MAP3K14 (0.50) MAP3K14SMN1; SMN2TP53KMT2AMEN1
SCHEMBL16532618 0.75 MAP3K14 (0.43) MAP3K14GAAMPOCYP2C9CYP2C19

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 16 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
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

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 514/4885GAA 1695/4885MPO 1468/4885
US-20160096850-A9 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885GAA 1695/4885MPO 1468/4885
US-20160200739-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885GAA 1695/4885MPO 1468/4885
US-20170145034-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, RELA MAP3K14 514/4885GAA 1695/4885MPO 1468/4885

“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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