SCHEMBL80772

SCHEMBL80772

CC(C)CNCC[C@H](C)N

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ANPEP P15144 5/20 0.40
ALDH1A1 P00352 3/20 0.35
TSHR P16473 1/20 0.35
MAPK1 P28482 1/20 0.35
OPRM1 P35372 1/20 0.35
ADH1B P00325 1/20 0.35
ADH1C P00326 1/20 0.35
ADH1A P07327 1/20 0.35
CYP1A2 P05177 1/20 0.33
CYP2C19 P33261 1/20 0.33
SCN1A P35498 1/20 0.33
SCN2A Q99250 1/20 0.33
SCN3A Q9NY46 1/20 0.33
GABRP O00591 2/20 0.32
GABRD O14764 2/20 0.32
GABRA1 P14867 2/20 0.32
GABRB1 P18505 2/20 0.32
GABRG2 P18507 2/20 0.32
GABRB3 P28472 2/20 0.32
GABRA5 P31644 2/20 0.32

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
SCHEMBL80162 1.00 ANPEP (0.40) ANPEPALDH1A1TSHRMAPK1OPRM1
SCHEMBL18756188 1.00 ANPEP (0.40) ANPEPALDH1A1TSHRMAPK1OPRM1
Hydrochloric Acid SCHEMBL22584731 0.97 ANPEP (0.39) ANPEPALDH1A1TSHRMAPK1OPRM1
Hydrochloric Acid SCHEMBL83158 0.97 ANPEP (0.39) ANPEPALDH1A1TSHRMAPK1OPRM1
Hydrochloric Acid SCHEMBL82652 0.97 ANPEP (0.39) ANPEPALDH1A1TSHRMAPK1OPRM1
SCHEMBL3695740 0.83 OPRM1 (0.41) ALDH1A1TSHRMAPK1OPRM1GABRP
SCHEMBL83119 0.81 ALDH1A1 (0.36) ANPEPALDH1A1TSHRMAPK1OPRM1
SCHEMBL81736 0.81 ALDH1A1 (0.36) ANPEPALDH1A1TSHRMAPK1OPRM1
SCHEMBL7778093 0.80 ADH1B (0.39) ANPEPALDH1A1ADH1BADH1CADH1A
SCHEMBL12248118 0.80 OPRM1 (0.39) ALDH1A1TSHRMAPK1OPRM1GABRP

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240279238-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2024-08-22 US disclosed
EP-3045206-B2 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY VIIV HEALTHCARE CO (US) 2023-02-15 EP disclosed
US-20220213121-A1 SUBSTITUTED 1,2,3,3a,4,5,7,9,13,13a-DECAHYDROPYRIDO[1',2':4,5]PYRAZINO[1,2-a]PYRROLO[1,2-c]PYRIMIDINES HAVING HIV INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2022-07-07 US disclosed
US-11267823-B2 Substituted 1,2,3,3a,4,5,7,9,13,13a-decahydropyrido[1′,2′:4,5]pyrazino[1,2-a]pyrrolo[1,2-c]pyrimidines having HIV integrase inhibitory activity SHIONOGI & CO., LTD. (JP) 2022-03-08 US disclosed
EP-3372281-B1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY VIIV HEALTHCARE CO (US) 2021-07-07 EP disclosed
US-10927129-B2 N-[(2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3] oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide having HIV integrase inhibitory activity SHINOGI & CO., LTD. (JP) 2021-02-23 US disclosed
US-20200339598-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2020-10-29 US disclosed
US-20190284208-A1 N-[(2,4-DIFLUOROPHENYL)METHYL]-6-HYDROXY-3-METHYL-5,7-DIOXO-2,3,5,7,11,11a-HEXAHYDRO[1,3]OXAZOLO[3,2-a]PYRIDO[1,2-d]PYRAZINE-8-CARBOXAMIDE HAVING HIV INTEGRASE INHIBITORY ACTIVITY SHIONOGI & CO., LTD. (JP) 2019-09-19 US disclosed
EP-3284520-B1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY VIIV HEALTHCARE CO (US) 2019-06-05 EP disclosed
EP-3372281-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY VIIV Healthcare Company (US) 2018-09-12 EP disclosed
EP-3045206-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY VIIV Healthcare Company (US) 2016-07-20 EP disclosed
US-20160137666-A1 SUBSTITUTED CYCLOPENTA[4,5]OXAZOLO[3,2-a]PYRIDO[1,2-d]PYRAZINES AS HIV INTEGRASE INHIBITORS SHIONOGI & CO., LTD. (JP) 2016-05-19 US disclosed
US-9051337-B2 Substituted 10-hydroxy-9,11-dioxo-2,3,4a,5,9,11,13,13a-octahydro-1h-pyrido[1,2-a]pyrrolo[1′,2′:3,4]imidazo[1,2-d]pyrazine-8-carboxamides SHIONOGI & CO., LTD. (JP) 2015-06-09 US disclosed
US-20140200209-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY VIIV HEALTHCARE COMPANY (US) 2014-07-17 US disclosed
US-8778943-B2 Substituted 10-hydroxy-9,11-dioxo-2,3,4a,5,9,11,13,13a-octahydro-1h-pyrido[1,2-α]pyrrolo[1′,2′:3,4]imidazo[1,2-d]pyrazine-8-carboxamides SHIONOGI & CO., LTD. (JP) 2014-07-15 US disclosed
US-20130172559-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY VIIV HEALTHCARE COMPANY (US) 2013-07-04 US disclosed
US-8410103-B2 (3S,11aR)-N-[2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3]oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide useful as anti-HIV agent SHIONOGI & CO., LTD. (JP) 2013-04-02 US disclosed
US-20120115875-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY GLAXOSMITHKLINE LLC 2012-05-10 US disclosed
US-8129385-B2 Substituted 5-hydroxy-3,4,6,9,9a, 10-hexanhydro-2h-1-oxa04a,8a-diaza-anthracene-6,10-dioness SHIONOGI & CO., LTD. (JP) 2012-03-06 US disclosed
US-20090318421-A1 Polycyclic carbamoylpyridone derivative having hiv integrase inhibitory activity VIIV HEALTHCARE COMPANY 2009-12-24 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 (11 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-10927129-B2 N-[(2,4-difluorophenyl)methyl]-6-hydroxy-3-methyl-5,7-dioxo-2,3,5,7,11,11a-hexahydro[1,3] oxazolo[3,2-a]pyrido[1,2-d]pyrazine-8-carboxamide having HIV integrase inhibitory activity DUT, DPYD, IMPDH1 ANPEP 891/4885ALDH1A1 226/4885TSHR 4739/4885
US-20140200209-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY NR4A1, NCOA4, NR4A2 ANPEP 2431/4885ALDH1A1 3208/4885TSHR 2830/4885
US-20220213121-A1 SUBSTITUTED 1,2,3,3a,4,5,7,9,13,13a-DECAHYDROPYRIDO[1',2':4,5]PYRAZINO[1,2-a]PYRROLO[1,2-c]PYRIMIDINES HAVING HIV INTEGRASE INHIBITORY ACTIVITY TYMP, TYMS, POLA1 ANPEP 834/4885ALDH1A1 418/4885TSHR 4866/4885
US-20160137666-A1 SUBSTITUTED CYCLOPENTA[4,5]OXAZOLO[3,2-a]PYRIDO[1,2-d]PYRAZINES AS HIV INTEGRASE INHIBITORS NR4A1, NR4A2, NR4A3 ANPEP 3888/4885ALDH1A1 2506/4885TSHR 3144/4885
US-20120115875-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY NR4A1, NCOA4, NR4A2 ANPEP 2433/4885ALDH1A1 3222/4885TSHR 2841/4885
US-11267823-B2 Substituted 1,2,3,3a,4,5,7,9,13,13a-decahydropyrido[1′,2′:4,5]pyrazino[1,2-a]pyrrolo[1,2-c]pyrimidines having HIV integrase inhibitory activity TYMP, TYMS, POLA1 ANPEP 817/4885ALDH1A1 414/4885TSHR 4866/4885
US-20200339598-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY NR4A1, NCOA4, NR4A2 ANPEP 2470/4885ALDH1A1 3192/4885TSHR 2821/4885
US-20240279238-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY TYMP, CDKN1A, POLL ANPEP 599/4885ALDH1A1 1789/4885TSHR 4833/4885
US-20130172559-A1 POLYCYCLIC CARBAMOYLPYRIDONE DERIVATIVE HAVING HIV INTEGRASE INHIBITORY ACTIVITY NR4A1, NCOA4, NR4A2 ANPEP 2433/4885ALDH1A1 3222/4885TSHR 2841/4885
US-20190284208-A1 N-[(2,4-DIFLUOROPHENYL)METHYL]-6-HYDROXY-3-METHYL-5,7-DIOXO-2,3,5,7,11,11a-HEXAHYDRO[1,3]OXAZOLO[3,2-a]PYRIDO[1,2-d]PYRAZINE-8-CARBOXAMIDE HAVING HIV INTEGRASE INHIBITORY ACTIVITY NR4A1, NR4A2, NR4A3 ANPEP 3949/4885ALDH1A1 3078/4885TSHR 3451/4885
US-20090318421-A1 Polycyclic carbamoylpyridone derivative having hiv integrase inhibitory activity NR4A1, NCOA4, NR4A2 ANPEP 2433/4885ALDH1A1 3222/4885TSHR 2841/4885

“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.