SCHEMBL845167

SCHEMBL845167

CC(C)(O)C#Cc1cccc([N+](=O)[O-])c1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.54
MAPT P10636 3/20 0.54
HTT P42858 3/20 0.54
HSP90AA1 P07900 2/20 0.54
NPSR1 Q6W5P4 2/20 0.54
S1PR2 O95136 1/20 0.54
OPRK1 P41145 1/20 0.54
FFAR1 O14842 1/20 0.49
PTPRC P08575 1/20 0.49
TSHR P16473 5/20 0.48
LMNA P02545 1/20 0.48
SMN1; SMN2 Q16637 3/20 0.47
MEN1 O00255 1/20 0.47
MITF O75030 1/20 0.47
KMT2A Q03164 1/20 0.47
ACHE P22303 1/20 0.46
ALOX15 P16050 1/20 0.46
NPC1 O15118 1/20 0.44
RAB9A P51151 1/20 0.44
CES2 O00748 1/20 0.44

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
SCHEMBL1459762 0.89 ALDH1A1 (0.54) ALDH1A1MAPTHTTHSP90AA1NPSR1
SCHEMBL11450534 0.85 ALDH1A1 (0.49) ALDH1A1MAPTHTTHSP90AA1NPSR1
SCHEMBL11443595 0.84 ALDH1A1 (0.54) ALDH1A1MAPTHTTHSP90AA1NPSR1
SCHEMBL28728423 0.81 TSHR (0.67) ALDH1A1MAPTHTTHSP90AA1NPSR1
SCHEMBL7911029 0.80 ALDH1A1 (0.61) ALDH1A1MAPTHTTHSP90AA1NPSR1
SCHEMBL11443850 0.79 HAO1 (0.46) MAPTHTTTSHRLMNA
SCHEMBL1507602 0.78 TSHR (0.57) ALDH1A1MAPTHTTHSP90AA1NPSR1
SCHEMBL3874391 0.78 ALDH1A1 (0.60) ALDH1A1MAPTHTTHSP90AA1NPSR1
SCHEMBL29433452 0.78 TSHR (0.57) ALDH1A1MAPTHTTHSP90AA1NPSR1
SCHEMBL12632215 0.77 FFAR1 (0.54) ALDH1A1MAPTHTTHSP90AA1NPSR1

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 27 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4219679-A HIGH CONVERSION GULF RESEARCH & DEVELOPMENT COMPANY (US) 1980-08-26 US claimed
US-4216341-A Selective hydrogenation of certain nitroaromatic hydroxy substituted acetylenes over a heterogeneous RuS2 catalyst GULF RESEARCH & DEVELOPMENT COMPANY (US) 1980-08-05 US claimed
US-4204078-A REACTING NITROBROMOBENZENE WITH A HYDROXY-ACETYLENE COMPOUND; AMINE SOLVENT AND PALLADIUM COMPLEX CATALYST GULF RESEARCH & DEVELOPMENT COMPANY (US) 1980-05-20 US claimed
EP-0001479-A2 Process for the preparation of nitrophenylhydroxyacetylene and conversion to nitrophenylacetylene GULF RESEARCH & DEVELOPMENT COMPANY (US) 1979-04-18 EP claimed
US-4139561-A RUTHENIUM HYDROGENATION CATALYST GULF RESEARCH & DEVELOPMENT COMPANY (US) 1979-02-13 US claimed
US-4128588-A PALLADIUM-PHOSPHINE COMPLEX CATALYST GULF RESEARCH & DEVELOPMENT COMPANY (US) 1978-12-05 US claimed
WO-2023048034-A1 METHOD FOR PRODUCING AROMATIC COMPOUND HAVING ETHYNYL GROUP 東レ・ファインケミカル株式会社 2023-03-30 WO disclosed
WO-2023008401-A1 METHOD FOR PRODUCING AROMATIC COMPOUND HAVING ETHYNYL GROUP 東レ・ファインケミカル株式会社 2023-02-02 WO disclosed
EP-2433931-B2 New method for the preparation of erlotinib ITALIANA SINT SPA (IT) 2016-11-02 EP disclosed
EP-2433931-B2 New method for the preparation of erlotinib ITALIANA SINT SPA (IT) 2016-11-02 EP disclosed
US-8609841-B2 Method for the preparation of erlotinib F.I.S. FABBRICA ITALIANA SINTETICI S.P.A. (IT) 2013-12-17 US disclosed
EP-2433931-B1 New method for the preparation of erlotinib ITALIANA SINT SPA (IT) 2013-08-21 EP disclosed
US-20120095228-A1 METHOD FOR THE PREPARATION OF ERLOTINIB F.I.S. FABBRICA ITALIANA SINTETICI S.P.A. (IT) 2012-04-19 US disclosed
WO-1999003803-A2 PROCESS FOR PREPARING AMINOARYLACETYLENES CATALYTICA PHARMACEUTICALS, INC. (US) 1999-01-28 WO disclosed
US-4219679-A HIGH CONVERSION GULF RESEARCH & DEVELOPMENT COMPANY (US) 1980-08-26 US disclosed
US-4216341-A Selective hydrogenation of certain nitroaromatic hydroxy substituted acetylenes over a heterogeneous RuS2 catalyst GULF RESEARCH & DEVELOPMENT COMPANY (US) 1980-08-05 US disclosed
US-4204078-A REACTING NITROBROMOBENZENE WITH A HYDROXY-ACETYLENE COMPOUND; AMINE SOLVENT AND PALLADIUM COMPLEX CATALYST GULF RESEARCH & DEVELOPMENT COMPANY (US) 1980-05-20 US disclosed
EP-0001479-A2 Process for the preparation of nitrophenylhydroxyacetylene and conversion to nitrophenylacetylene GULF RESEARCH & DEVELOPMENT COMPANY (US) 1979-04-18 EP disclosed
US-4139561-A RUTHENIUM HYDROGENATION CATALYST GULF RESEARCH & DEVELOPMENT COMPANY (US) 1979-02-13 US disclosed
US-4128588-A PALLADIUM-PHOSPHINE COMPLEX CATALYST GULF RESEARCH & DEVELOPMENT COMPANY (US) 1978-12-05 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 (1 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-20120095228-A1 METHOD FOR THE PREPARATION OF ERLOTINIB EGFR, ABL1, ERBB2 ALDH1A1 823/4885MAPT 2264/4885HTT 4538/4885

“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.