Sugi Predict

Sugi Predict / Compounds / SCHEMBL16037129

SCHEMBL16037129

SCHEMBL16037129

O=C([O-])c1ccc(Nc2cc(N3CCN(C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1.[Na+]

nearest known ligand 0.86

Known targets — ChEMBL curated mechanism

ABCC8ACEADORA1ADORA2AADORA2BADORA3ALDH5A1ALOX5ALOX5APATP4AATP4BBRAFCA1CA12CA2CA4CYSLTR1DHFRDPEP1EDNRAEDNRBESR2F10FDPSFGF1GABBR1GABBR2GABRA1GABRA2GABRA3GABRA4GABRA5GABRA6GABRB1GABRB2GABRB3GABRDGABREGABRG1GABRG2GABRG3GABRPGABRQGARTGNRHRGSC1HMGCRIMPDH1IMPDH2KCNJ11LY96NOD2NR3C1NS3NS4ANS5bP2RY1P2RY12P2RY2P2RY4P2RY6PBP2XPDE3APDE3BPDE4APDE4BPDE4CPDE4DPDK1PDK2PDK3PDK4PPARGPPATPTGIRPTGS1PTGS2RAF1RYR1RYR3SCN10ASCN11ASCN1ASCN2ASCN3ASCN4ASCN5ASCN7ASCN8ASCN9ASERPINC1SLC12A1SLC12A3SYKTHRATHRBTLR3TLR4TLR9TUBA1ATUBA1BTUBA1CTUBA3CTUBA3ETUBA4ATUBBTUBB1TUBB2ATUBB2BTUBB3TUBB4ATUBB4BTUBB6TUBB8TYMSVKORC1XDHblablaIMP-1blaOXA-33blaOXA-58blaT-3blaT-4blaT-5blaT-6dacAdacBdacCfolAfolPfolP1ftsIfusAgaggyrAgyrBmecAmrcAmrcBmrdApbp1apbp1bpbp2pbp2apbp2bpbp3pbp4pbpApbpBpbpCpbpFpolponBrplArplBrplCrplDrplErplFrplJrplKrplLrplMrplNrplOrplPrplQrplRrplSrplTrplUrplVrplWrplXrplYrpmArpmBrpmCrpmDrpmErpmFrpmGrpmHrpmIrpmJrpoArpoBrpoCrpoZrpsArpsBrpsCrpsDrpsErpsFrpsGrpsHrpsIrpsJrpsKrpsLrpsMrpsNrpsOrpsPrpsQrpsRrpsSrpsTrpsUykgMykgO

The experimentally established mechanism targets of None. The predicted profile below is derived independently by chemical similarity — agreement is a validation signal, a miss is honest.

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ THRB known ✓ P10828 1/20 0.66
▸ ADORA1 known ✓ P30542 1/20 0.55
▸ NTRK1 P04629 2/20 0.86
▸ MAPT P10636 7/20 0.69
▸ TP53 P04637 2/20 0.68
▸ POLB P06746 1/20 0.66
▸ PLAU P00749 1/20 0.61
▸ NTRK2 Q16620 1/20 0.58
▸ EHMT2 Q96KQ7 4/20 0.58
▸ PLAUR Q03405 4/20 0.56
▸ GSK3B P49841 1/20 0.49

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
SCHEMBL13284987 0.92 NTRK1 (1.00) NTRK1MAPTTP53POLBTHRB
SCHEMBL2480771 0.90 NTRK1 (0.84) NTRK1MAPTTP53POLBTHRB
SCHEMBL16978027 0.88 NTRK1 (0.81) NTRK1MAPTTP53POLBTHRB
SCHEMBL16622147 0.87 NTRK1 (0.90) NTRK1MAPTTP53POLBTHRB
SCHEMBL15940175 0.87 NTRK1 (0.76) NTRK1MAPTTP53POLBTHRB
SCHEMBL16978029 0.86 NTRK1 (0.78) NTRK1MAPTTP53POLBTHRB
SCHEMBL13284992 0.85 NTRK1 (0.76) NTRK1MAPTTP53POLBTHRB
SCHEMBL16978026 0.85 NTRK1 (0.76) NTRK1MAPTTP53POLBTHRB
SCHEMBL13284995 0.85 NTRK1 (0.86) NTRK1MAPTTP53POLBTHRB
SCHEMBL2628848 0.84 NTRK1 (0.74) NTRK1MAPTTP53POLBTHRB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10301271-B2 Crystalline forms of tyrosine kinase inhibitors and their salts PURDUE PHARMA L.P. (US) 2019-05-28 — — US claimed
US-10124002-B2 Crystalline forms of tyrosine kinase inhibitors and their salts PURDUE PHARMA, L.P. (US) 2018-11-13 — — US claimed
US-9993473-B2 Crystalline forms of tyrosine kinase inhibitors and their salts PURDUE PHARMA L.P. (US) 2018-06-12 — — US claimed
US-20180057469-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS PURDUE PHARMA L.P. (US) 2018-03-01 — — US claimed
US-20170313666-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS PURDUE PHARMA L.P. (US) 2017-11-02 — — US claimed
US-9718794-B2 Crystalline forms of tyrosine kinase inhibitors and their salts PURDUE PHARMA L.P. (US) 2017-08-01 — — US claimed
EP-3193874-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS Mundipharma International Corporation Limited (BM) 2017-07-26 — — EP claimed
US-20170105990-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS PURDUE PHARMA L.P. (US) 2017-04-20 — — US claimed
US-20170001969-A9 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS PURDUE PHARMA L.P. (US) 2017-01-05 — — US claimed
US-9388146-B2 Crystalline forms of tyrosine kinase inhibitors and their salts PURDUE PHARMA L.P. (US) 2016-07-12 — — US claimed
WO-2016043975-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS VM PHARMA LLC (US) 2016-03-24 — — WO claimed
US-20160002182-A1 CRYSTALLINE FORMS OF TRYOSINE KINASE INHIBITORS AND THEIR SALTS VM PHARMA LLC (US) 2016-01-07 — — US claimed
US-20150174124-A1 CRYSTALLINE FORMS OF TRYOSINE KINASE INHIBITORS AND THEIR SALTS PURDUE PHARMA L.P. 2015-06-25 — — US claimed
US-8999992-B2 Crystalline forms of tryosine kinase inhibitors and their salts VM PHARMA LLC (US) 2015-04-07 — — US claimed
US-20140275113-A1 CRYSTALLINE FORMS OF TRYOSINE KINASE INHIBITORS AND THEIR SALTS PURDUE PHARMA L.P. 2014-09-18 — — US claimed
US-10301271-B2 Crystalline forms of tyrosine kinase inhibitors and their salts PURDUE PHARMA L.P. (US) 2019-05-28 — — US disclosed
US-10301271-B2 Crystalline forms of tyrosine kinase inhibitors and their salts PURDUE PHARMA L.P. (US) 2019-05-28 — — US disclosed
WO-2014152663-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS VM PHARMA LLC (US) 2014-09-25 — — WO disclosed
US-20140275113-A1 CRYSTALLINE FORMS OF TRYOSINE KINASE INHIBITORS AND THEIR SALTS PURDUE PHARMA L.P. 2014-09-18 — — US disclosed
US-20140275113-A1 CRYSTALLINE FORMS OF TRYOSINE KINASE INHIBITORS AND THEIR SALTS PURDUE PHARMA L.P. 2014-09-18 — — 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 (9 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-20160002182-A1 CRYSTALLINE FORMS OF TRYOSINE KINASE INHIBITORS AND THEIR SALTS PRKDC, TNK1, PDXK THRB 1347/4885ADORA1 630/4885NTRK1 631/4885
US-20150174124-A1 CRYSTALLINE FORMS OF TRYOSINE KINASE INHIBITORS AND THEIR SALTS PRKDC, TNK1, PDXK THRB 1347/4885ADORA1 630/4885NTRK1 631/4885
US-20170105990-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS ABL1, SRC, LCK THRB 1746/4885ADORA1 1799/4885NTRK1 332/4885
US-20140275113-A1 CRYSTALLINE FORMS OF TRYOSINE KINASE INHIBITORS AND THEIR SALTS PRKDC, TNK1, PDXK THRB 1347/4885ADORA1 630/4885NTRK1 631/4885
US-10301271-B2 Crystalline forms of tyrosine kinase inhibitors and their salts ABL1, SRC, TYRO3 THRB 1646/4885ADORA1 2452/4885NTRK1 377/4885
US-20170001969-A9 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS ABL1, SRC, LCK THRB 1746/4885ADORA1 1799/4885NTRK1 332/4885
US-20180057469-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS ABL1, LCK, ABL2 THRB 1672/4885ADORA1 1807/4885NTRK1 324/4885
US-10124002-B2 Crystalline forms of tyrosine kinase inhibitors and their salts ABL1, SRC, LCK THRB 1746/4885ADORA1 1799/4885NTRK1 332/4885
US-20170313666-A1 CRYSTALLINE FORMS OF TYROSINE KINASE INHIBITORS AND THEIR SALTS ABL1, SRC, TYRO3 THRB 1646/4885ADORA1 2452/4885NTRK1 377/4885

“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.