SCHEMBL4729485

SCHEMBL4729485

CC(C)CCCc1cccs1

nearest known ligand 0.55

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
TAAR1 Q96RJ0 1/20 0.55
TSHR P16473 2/20 0.45
PTGS1 P23219 1/20 0.42
PTGS2 P35354 1/20 0.42
ADRA2A P08913 2/20 0.42
ADRA2B P18089 2/20 0.42
ADRA2C P18825 2/20 0.42
SMN1; SMN2 Q16637 2/20 0.41
HTT P42858 1/20 0.41
POLB P06746 2/20 0.40
CYP2C19 P33261 1/20 0.40
ALDH1A1 P00352 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
RAB9A P51151 1/20 0.39
KMT2A Q03164 1/20 0.39

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
SCHEMBL4729505 0.88 TAAR1 (0.54) TAAR1TSHRPTGS1PTGS2ADRA2A
Ammonia Solution, Strong SCHEMBL28852825 0.86 TAAR1 (0.52) TAAR1TSHRPTGS1PTGS2ADRA2A
SCHEMBL4385612 0.85 TAAR1 (0.48) TAAR1TSHRPTGS1PTGS2ADRA2A
SCHEMBL10341070 0.85 TAAR1 (0.52) TAAR1TSHRPTGS1PTGS2ADRA2A
SCHEMBL10667983 0.85 TAAR1 (0.57) TAAR1TSHRPTGS1PTGS2ADRA2A
Hydrochloric Acid SCHEMBL7533264 0.83 TAAR1 (0.55) TAAR1TSHRPTGS1PTGS2ADRA2A
SCHEMBL13667320 0.83 TAAR1 (0.50) TAAR1TSHRPTGS1PTGS2ADRA2A
SCHEMBL20146704 0.80 TAAR1 (0.73) TAAR1TSHRPTGS1PTGS2ADRA2A
SCHEMBL20135772 0.80 TAAR1 (0.73) TAAR1TSHRPTGS1PTGS2ADRA2A
SCHEMBL30963576 0.80 TAAR1 (0.55) TAAR1TSHRPTGS1PTGS2ADRA2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9796696-B2 Substituted arylcyclopentenes as therapeutic agents ALLERGAN, INC. (US) 2017-10-24 US disclosed
US-9765065-B2 Therapeutic substituted cyclopentanes ALLERGAN, INC. (US) 2017-09-19 US disclosed
US-9765065-B2 Therapeutic substituted cyclopentanes ALLERGAN, INC. (US) 2017-09-19 US disclosed
US-20170144999-A1 THERAPEUTIC SUBSTITUTED CYCLOPENTANES ALLERGAN, INC. 2017-05-25 US disclosed
US-20170144999-A1 THERAPEUTIC SUBSTITUTED CYCLOPENTANES ALLERGAN, INC. 2017-05-25 US disclosed
US-9591935-B2 Therapeutic substituted cyclopentanes ALLERGEN, INC. (US) 2017-03-14 US disclosed
US-9591935-B2 Therapeutic substituted cyclopentanes ALLERGEN, INC. (US) 2017-03-14 US disclosed
US-20170057941-A1 SUBSTITUTED ARYLCYCLOPENTENES AS THERAPEUTIC AGENTS ALLERGAN, INC. 2017-03-02 US disclosed
US-9365485-B2 Substituted arylcyclopentenes as therapeutic agents ALLERGAN, INC. (US) 2016-06-14 US disclosed
US-20150274658-A1 THERAPEUTIC LACTAMS ALLERGAN, INC. (US) 2015-10-01 US disclosed
US-20080119539-A1 THERAPEUTIC AMIDES ALLERGAN, INC. 2008-05-22 US disclosed
US-20080086013-A1 CARBOMETALLATION OF ALKYNES AND IMPROVED SYNTHESIS OF UNIQUINONES THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2008-04-10 US disclosed
US-20080058387-A1 5-(3-(3-(4-(1-hydroxyhexyl)phenyl)-4-oxo-thiazolidin-2-yl)propyl)thiophene-2-carboxylic acid; prostaglandin agonist; ocular hypotensive agents; post-surgical and post-laser trabeculectomy ocular hypertensive episodes, glaucoma, and as presurgical adjuncts ALLERGAN, INC. 2008-03-06 US disclosed
US-20080058397-A1 5-(3-(3-(4-hexanoylphenyl)-2,5-dioxoimidazolidin-4-yl)propyl)thiophene-2-carboxylic acid; prostaglandin agonist; ocular hypotensive agent; post-sergical and post-laser trabeculectomy ocular hypertensive episodes, glaucoma, and as presurgical adjuncts OLD DAVID W 2008-03-06 US disclosed
US-20080051374-A1 Therapeutic Amides and related Compounds ALLERGAN, INC. 2008-02-28 US disclosed
US-20080045576-A1 THERAPEUTIC N-ARYL OR N-HETEROARYL PYRAZOLIDINE AND PYRAZOLIDINONE DERIVATIVES ALLERGAN, INC. 2008-02-21 US disclosed
US-20080039505-A1 THERAPEUTIC LACTAMS ALLERGAN, INC. 2008-02-14 US disclosed
WO-2008019196-A2 CARBOMETALLATION OF ALKYNES AND IMPROVED SYNTHSIS OF UBIQUINONES THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2008-02-14 WO disclosed
EP-0652863-A1 NON-PEPTIDIC SURROGATES OF THE LDV SEQUENCE AND THEIR USE IN THE TREATMENT OF INFLAMMATION, AUTOIMMUNE DISEASES AND TUMOUR PROGRESSION YEDA RESEARCH AND DEVELOPMENT COMPANY, LTD. (IL) 1995-05-17 EP disclosed
WO-1994002445-A1 NON-PEPTIDIC SURROGATES OF THE LDV SEQUENCE AND THEIR USE IN THE TREATMENT OF INFLAMMATION, AUTOIMMUNE DISEASES AND TUMOUR PROGRESSION YEDA RESEARCH AND DEVELOPMENT CO. LTD. AT THE WEIZMANN INSTITUTE OF SCIENCE (IL) 1994-02-03 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 (10 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-20080086013-A1 CARBOMETALLATION OF ALKYNES AND IMPROVED SYNTHESIS OF UNIQUINONES NDUFA10, NDUFB10, NDUFV1 TAAR1 3174/4885TSHR 4878/4885PTGS1 1339/4885
US-20080051374-A1 Therapeutic Amides and related Compounds GOT2, ACER2, GOT1 TAAR1 3249/4885TSHR 2257/4885PTGS1 376/4885
US-20150274658-A1 THERAPEUTIC LACTAMS CLPP, NOTUM, PEPD TAAR1 4882/4885TSHR 4505/4885PTGS1 1111/4885
US-20080119539-A1 THERAPEUTIC AMIDES GOT2, GOT1, ARG2 TAAR1 3010/4885TSHR 2420/4885PTGS1 331/4885
US-20080039505-A1 THERAPEUTIC LACTAMS CLPP, NOTUM, PEPD TAAR1 4882/4885TSHR 4505/4885PTGS1 1111/4885
US-20080045576-A1 THERAPEUTIC N-ARYL OR N-HETEROARYL PYRAZOLIDINE AND PYRAZOLIDINONE DERIVATIVES GOT2, GOT1, NME4 TAAR1 3246/4885TSHR 1819/4885PTGS1 313/4885
US-20080058397-A1 5-(3-(3-(4-hexanoylphenyl)-2,5-dioxoimidazolidin-4-yl)propyl)thiophene-2-carboxylic acid; prostaglandin agonist; ocular hypotensive agent; post-sergical and post-laser trabeculectomy ocular hypertensive episodes, glaucoma, and as presurgical adjuncts PTGIS, PTGIR, PTGS1 TAAR1 1668/4885TSHR 562/4885PTGS1 3/4885
US-20080058387-A1 5-(3-(3-(4-(1-hydroxyhexyl)phenyl)-4-oxo-thiazolidin-2-yl)propyl)thiophene-2-carboxylic acid; prostaglandin agonist; ocular hypotensive agents; post-surgical and post-laser trabeculectomy ocular hypertensive episodes, glaucoma, and as presurgical adjuncts PTGIS, PTGIR, PTGS1 TAAR1 1282/4885TSHR 387/4885PTGS1 3/4885
US-20170057941-A1 SUBSTITUTED ARYLCYCLOPENTENES AS THERAPEUTIC AGENTS ABCB1, THPO, UGT2B7 TAAR1 4425/4885TSHR 2567/4885PTGS1 857/4885
US-20170144999-A1 THERAPEUTIC SUBSTITUTED CYCLOPENTANES CYP11B2, CYP11B1, HMGCR TAAR1 416/4885TSHR 893/4885PTGS1 249/4885

“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.