SCHEMBL12308334

SCHEMBL12308334

CC(C)C(=O)NC1CCCc2ccccc21

nearest known ligand 0.68

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HTT P42858 3/20 0.63
ALDH1A1 P00352 2/20 0.62
TAS1R3 Q7RTX0 5/20 0.61
TAS1R1 Q7RTX1 5/20 0.61
TAS1R2 Q8TE23 2/20 0.61
KMT2A Q03164 2/20 0.60
MEN1 O00255 1/20 0.60
EPHX1 P07099 1/20 0.60
TSHR P16473 1/20 0.60
NPSR1 Q6W5P4 1/20 0.59
TAOK1 Q7L7X3 1/20 0.58
TAOK3 Q9H2K8 1/20 0.58

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
SCHEMBL24105898 1.00 HTT (0.63) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL24105900 1.00 HTT (0.63) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL19652059 0.96 EPHX1 (0.59) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL24105930 0.91 PDPK1 (0.56) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL19114860 0.91 PDPK1 (0.56) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL14521490 0.91 PDPK1 (0.56) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL29131608 0.89 HTT (0.60) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL29131611 0.89 HTT (0.60) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL12310924 0.86 HTT (0.61) HTTALDH1A1TAS1R3TAS1R1TAS1R2
SCHEMBL14335070 0.85 HTT (0.63) HTTALDH1A1TAS1R3TAS1R1TAS1R2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20210387986-A1 INHIBITORS OF INTEGRIN ALPHA 2 BETA 1 AND METHODS OF USE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA 2021-12-16 US disclosed
US-8952176-B2 Heterocyclic compound having type I 11 β hydroxysteroid dehydrogenase inhibitory activity SHIONOGI & CO., LTD. (JP) 2015-02-10 US disclosed
WO-2012175654-A1 TETRALINE SULFONAMIDE DERIVATIVES FOR USE IN THE TREATMENT OF PROLIFERATIVE DISORDERS FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX (BE) 2012-12-27 WO disclosed
US-8017638-B2 Isoxazole derivative and isothiazole derivative having inhibitory activity on 11β-hydroxysteroid dehydrogenase type 1 SHIONOGI & CO., LTD. (JP) 2011-09-13 US disclosed
US-8017638-B2 Isoxazole derivative and isothiazole derivative having inhibitory activity on 11β-hydroxysteroid dehydrogenase type 1 SHIONOGI & CO., LTD. (JP) 2011-09-13 US disclosed
US-20100197662-A1 HETEROCYCLIC COMPOUND HAVING TYPE I 11 BETA HYDROXYSTEROID DEHYDROGENASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2010-08-05 US disclosed
US-20090131491-A1 ISOXAZOLE DERIVATIVE AND ISOTHIAZOLE DERIVATIVE HAVING INHIBITORY ACTIVITY ON 11(beta)-HYDROXYSTEROID DEHYDROGENASE TYPE I SHIONOGI & CO., LTD. (JP) 2009-05-21 US disclosed
US-20090131491-A1 ISOXAZOLE DERIVATIVE AND ISOTHIAZOLE DERIVATIVE HAVING INHIBITORY ACTIVITY ON 11(beta)-HYDROXYSTEROID DEHYDROGENASE TYPE I SHIONOGI & CO., LTD. (JP) 2009-05-21 US disclosed
US-20070078146-A1 Antiinflamamtory agents; antiarthritic agents; inflammatory bowel disorders; multiple sclerosis; asthma PHARMACIA CORPORATION 2007-04-05 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 (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-20210387986-A1 INHIBITORS OF INTEGRIN ALPHA 2 BETA 1 AND METHODS OF USE ITGB1, ITGB2, ITGA2 HTT 4866/4885ALDH1A1 382/4885TAS1R3 943/4885
US-20100197662-A1 HETEROCYCLIC COMPOUND HAVING TYPE I 11 BETA HYDROXYSTEROID DEHYDROGENASE INHIBITORY ACTIVITY HSD11B1, HSD3B1, HSD11B2 HTT 3987/4885ALDH1A1 197/4885TAS1R3 4338/4885
US-20090131491-A1 ISOXAZOLE DERIVATIVE AND ISOTHIAZOLE DERIVATIVE HAVING INHIBITORY ACTIVITY ON 11(beta)-HYDROXYSTEROID DEHYDROGENASE TYPE I HSD3B1, NR5A1, HSD11B1 HTT 4671/4885ALDH1A1 203/4885TAS1R3 2114/4885
US-20070078146-A1 Antiinflamamtory agents; antiarthritic agents; inflammatory bowel disorders; multiple sclerosis; asthma MAPK1, MAPK3, MAPK4 HTT 4445/4885ALDH1A1 1079/4885TAS1R3 3547/4885

“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.