SCHEMBL236704

SCHEMBL236704

NCCCc1cccc(C#Cc2ccsc2)c1

nearest known ligand 0.42

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 2/20 0.42
TAAR1 Q96RJ0 3/20 0.39
NPC1 O15118 3/20 0.37
MAOA P21397 1/20 0.36
RAB9A P51151 2/20 0.36
HTR6 P50406 2/20 0.35
MEN1 O00255 2/20 0.35
KMT2A Q03164 2/20 0.35
PTGES O14684 1/20 0.35
GRM5 P41594 1/20 0.34
POLB P06746 1/20 0.34
HTR2C P28335 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP2D6 P10635 1/20 0.33
CYP2C19 P33261 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
Trifluoroacetic Acid SCHEMBL612774 0.88 FFAR1 (0.40) NPC1PTGES
SCHEMBL16150972 0.85 NPC1 (0.50) CYP2A6NPC1RAB9AMEN1KMT2A
SCHEMBL22626876 0.82 CYP2A6 (0.39) CYP2A6NPC1RAB9AMEN1KMT2A
SCHEMBL234821 0.81 MAOA (0.52) MAOAHTR6PTGESCYP1A2CYP2D6
Hydrochloric Acid SCHEMBL613726 0.80 MAOA (0.50) MAOAHTR6PTGESCYP2D6
SCHEMBL235426 0.78 FFAR1 (0.44) CYP2A6TAAR1MAOAHTR6PTGES
SCHEMBL22626719 0.78 FFAR1 (0.44) KMT2APTGES
SCHEMBL3859852 0.78 MEN1 (0.38) CYP2A6NPC1RAB9AMEN1KMT2A
SCHEMBL236230 0.77 TAAR1 (0.56) TAAR1MAOAPTGESGRM5CYP2D6
SCHEMBL14576278 0.77 DRD2 (0.56) TAAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150329473-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. 2015-11-19 US claimed
US-8389771-B2 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA, INC. (US) 2013-03-05 US claimed
US-20130030026-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. (US) 2013-01-31 US claimed
US-20130018077-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. (US) 2013-01-17 US claimed
US-8299307-B2 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2012-10-30 US claimed
EP-2076122-A2 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS Acucela, Inc. (US) 2009-07-08 EP claimed
US-20090062353-A1 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA, INC. 2009-03-05 US claimed
WO-2009005794-A2 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA, INC. (US) 2009-01-08 WO claimed
US-9464033-B2 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2016-10-11 US disclosed
US-9464033-B2 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2016-10-11 US disclosed
US-9464033-B2 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2016-10-11 US disclosed
US-20150329473-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. 2015-11-19 US disclosed
US-20150329473-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. 2015-11-19 US disclosed
US-20150329473-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA INC. 2015-11-19 US disclosed
EP-2076122-A2 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS Acucela, Inc. (US) 2009-07-08 EP disclosed
US-20090062353-A1 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA, INC. 2009-03-05 US disclosed
US-20090062353-A1 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA, INC. 2009-03-05 US disclosed
US-20090062353-A1 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA, INC. 2009-03-05 US disclosed
WO-2009005794-A2 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA, INC. (US) 2009-01-08 WO disclosed
WO-2009005794-A2 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA, INC. (US) 2009-01-08 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-20130018077-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, STARD3, PDE6C CYP2A6 2921/4885TAAR1 4217/4885NPC1 18/4885
US-20090062353-A1 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders PDE6D, STARD3, PDE6C CYP2A6 2921/4885TAAR1 4217/4885NPC1 18/4885
US-20130030026-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, STARD3, PDE6C CYP2A6 2921/4885TAAR1 4217/4885NPC1 18/4885
US-20150329473-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, STARD3, PDE6C CYP2A6 2921/4885TAAR1 4217/4885NPC1 18/4885

“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.