SCHEMBL16505893

SCHEMBL16505893

CCOC(=O)c1nc(-c2cc(Br)ccc2F)ncc1NCCOC

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ PTGER4 P35408 3/20 0.47
▸ ALDH1A1 P00352 2/20 0.44
▸ MAPT P10636 1/20 0.44
▸ RAB9A P51151 1/20 0.44
▸ ALOX5 P09917 3/20 0.39
▸ MAPK1 P28482 1/20 0.38
▸ HDAC3 O15379 1/20 0.38
▸ HDAC1 Q13547 1/20 0.38
▸ HDAC2 Q92769 1/20 0.38
▸ HDAC8 Q9BY41 1/20 0.38
▸ HDAC6 Q9UBN7 1/20 0.38
▸ GABRG2 P18507 3/20 0.38
▸ GABRB3 P28472 3/20 0.38
▸ GABRA5 P31644 3/20 0.38
▸ GABRA1 P14867 1/20 0.38
▸ GABRA3 P34903 1/20 0.38
▸ GABRA2 P47869 1/20 0.38
▸ GABRA6 Q16445 1/20 0.38
▸ PTGES O14684 1/20 0.37
▸ ADORA3 P0DMS8 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
SCHEMBL16506089 0.88 HCAR3 (0.41) PTGER4ALDH1A1RAB9AKDM4EKMT2A
SCHEMBL16506042 0.83 ALOX5 (0.47) ALDH1A1ALOX5GABRG2GABRB3GABRA5
SCHEMBL19174203 0.77 GABRA1 (0.37) PTGER4ALDH1A1MAPTRAB9AGABRG2
SCHEMBL16505809 0.77 MAP3K14 (0.51) —
SCHEMBL16505735 0.74 PTGER4 (0.50) PTGER4ALDH1A1MAPTRAB9AMAPK1
SCHEMBL16505577 0.73 IDO1 (0.40) ALDH1A1RAB9AKDM4EKMT2ASMN1; SMN2
SCHEMBL16505959 0.73 PTGER4 (0.57) PTGER4ALDH1A1MAPTRAB9AADORA3
SCHEMBL16505575 0.72 ALOX5 (0.39) PTGER4ALDH1A1MAPTALOX5GABRG2
SCHEMBL16506486 0.71 PTGER4 (0.39) PTGER4ALDH1A1KDM4EHPGD
SCHEMBL16516537 0.71 IDO1 (0.41) ALDH1A1RAB9AKDM4EKMT2ASMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170210724-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2017-07-27 — — US disclosed
US-20170210724-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2017-07-27 — — US disclosed
US-20160185797-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2016-06-30 — — US disclosed
WO-2015025026-A1 ALKYNYL ALCOHOLS AND METHODS OF USE F. HOFFMANN-LA ROCHE AG (CH) 2015-02-26 — — WO disclosed
US-20150057260-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2015-02-26 — — US disclosed
US-20150057260-A1 ALKYNYL ALCOHOLS AND METHODS OF USE GENENTECH, INC. (US) 2015-02-26 — — 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-20150057260-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, NFKBIA PTGER4 797/4885ALDH1A1 25/4885MAPT 2169/4885
US-20170210724-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, NFKBIA PTGER4 797/4885ALDH1A1 25/4885MAPT 2169/4885
US-20160185797-A1 ALKYNYL ALCOHOLS AND METHODS OF USE NFKB2, NFKB1, NFKBIA PTGER4 797/4885ALDH1A1 25/4885MAPT 2169/4885

“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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