SCHEMBL236505

SCHEMBL236505

NCCOc1cccc(C#Cc2cccnc2)c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 4/20 0.50
CYP2C9 P11712 3/20 0.50
CYP2B6 P20813 3/20 0.50
CYP2C19 P33261 3/20 0.50
CYP2E1 P05181 2/20 0.50
CYP3A4 P08684 2/20 0.50
CYP2D6 P10635 2/20 0.50
CYP1A2 P05177 1/20 0.49
CYP2C8 P10632 1/20 0.49
TAAR1 Q96RJ0 1/20 0.46
HAO1 Q9UJM8 1/20 0.46
RPS6KA3 P51812 1/20 0.44
LTA4H P09960 1/20 0.41
PLA2G2A P14555 1/20 0.41
CHRNB2 P17787 3/20 0.41
CHRNA4 P43681 3/20 0.41
GRM5 P41594 1/20 0.41
TBXAS1 P24557 1/20 0.40
ROCK2 O75116 1/20 0.40
PRKACA P17612 1/20 0.40

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
SCHEMBL236303 0.85 TAAR1 (0.49) TAAR1HAO1RPS6KA3LTA4HPLA2G2A
SCHEMBL30963881 0.82 CYP19A1 (0.50) CYP2A6CYP2C9CYP2B6CYP2C19CYP2E1
SCHEMBL232756 0.82 TAAR1 (0.66) TAAR1LTA4HPLA2G2A
SCHEMBL234577 0.80 TAAR1 (0.50) TAAR1HAO1LTA4HPLA2G2AGRM5
Hydrochloric Acid SCHEMBL611664 0.79 TAAR1 (0.49) TAAR1HAO1LTA4HPLA2G2AGRM5
SCHEMBL1622662 0.78 CHRNB2 (0.62) TAAR1LTA4HPLA2G2ACHRNB2CHRNA4
SCHEMBL31483083 0.78 CHRNB2 (0.62) TAAR1LTA4HPLA2G2ACHRNB2CHRNA4
SCHEMBL233812 0.78 TAAR1 (0.50) TAAR1LTA4HPLA2G2ATBXAS1
SCHEMBL3177161 0.78 MKNK1 (0.56) CYP2A6CYP2C9CYP2C19CYP3A4CYP2D6
Hydrochloric Acid SCHEMBL1476841 0.76 GRM5 (0.54) CYP2A6CYP2C9CYP2B6CYP2C19CYP2E1

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 68 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-8492589-B2 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2013-07-23 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
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-9452153-B2 Amine derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2016-09-27 US disclosed
US-9452153-B2 Amine derivative compounds for treating ophthalmic diseases and disorders ACUCELA INC. (US) 2016-09-27 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
WO-2009058216-A1 AMINE DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS ACUCELA, INC. (US) 2009-05-07 WO 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 2921/4885CYP2C9 4367/4885CYP2B6 3341/4885
US-20090062353-A1 Alkynyl phenyl derivative compounds for treating ophthalmic diseases and disorders PDE6D, STARD3, PDE6C CYP2A6 2921/4885CYP2C9 4367/4885CYP2B6 3341/4885
US-20130030026-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, STARD3, PDE6C CYP2A6 2921/4885CYP2C9 4367/4885CYP2B6 3341/4885
US-20150329473-A1 ALKYNYL PHENYL DERIVATIVE COMPOUNDS FOR TREATING OPHTHALMIC DISEASES AND DISORDERS PDE6D, STARD3, PDE6C CYP2A6 2921/4885CYP2C9 4367/4885CYP2B6 3341/4885

“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.