SCHEMBL420138

SCHEMBL420138

[C-]#[N+]c1ccccc1C(C)(C)C

nearest known ligand 0.44

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.44
ALDH1A1 P00352 1/20 0.44
TSHR P16473 1/20 0.44
CA2 P00918 1/20 0.41
GABRA1 P14867 1/20 0.35
GABRB2 P47870 1/20 0.35
KIF11 P52732 1/20 0.34
NPSR1 Q6W5P4 1/20 0.34
RBP4 P02753 1/20 0.33
GRIN2D O15399 1/20 0.30
GRIN3B O60391 1/20 0.30
GRIN1 Q05586 1/20 0.30
GRIN2A Q12879 1/20 0.30
GRIN2B Q13224 1/20 0.30
GRIN2C Q14957 1/20 0.30
GRIN3A Q8TCU5 1/20 0.30
SIGMAR1 Q99720 1/20 0.30
ATM Q13315 1/20 0.30

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
SCHEMBL29956247 1.00 TDP1 (0.44) TDP1ALDH1A1TSHRCA2GABRA1
SCHEMBL22028677 0.76 TDP1 (0.44) TDP1ALDH1A1TSHRCA2GABRA1
SCHEMBL3663843 0.76 ALDH1A1 (0.39) TDP1ALDH1A1TSHRKIF11
SCHEMBL243121 0.73 CA2 (0.48) TDP1ALDH1A1TSHRCA2GABRA1
SCHEMBL30050643 0.73 CYP2A6 (0.31)
SCHEMBL409191 0.73 CYP2A6 (0.31)
SCHEMBL580584 0.73 ALDH1A1 (0.63) TDP1ALDH1A1TSHRCA2GABRA1
SCHEMBL29355273 0.73 ALDH1A1 (0.63) TDP1ALDH1A1TSHRCA2GABRA1
SCHEMBL8531624 0.70
SCHEMBL8225509 0.70 PTGS1 (0.36)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230301184-A1 ORGANIC COMPOUND, ORGANIC ELECTROLUMINESCENT DEVICE AND ELECTRONIC APPARATUS THEREOF SHAANXI LIGHTE OPTOELECTRONICS MATERIAL CO., LTD. (CN) 2023-09-21 US disclosed
US-20230248753-A1 PHOSPHOLIPID COMPOUNDS AND USES THEREOF GILEAD SCIENCES, INC. 2023-08-10 US disclosed
US-RE49582-E1 Therapeutic compounds and compositions AGIOS PHARMACEUTICALS, INC. (US) 2023-07-18 US disclosed
US-11701370-B2 Phosphonium ion channel blockers and methods for use Nocion Therapeutics, Inc. (US) 2023-07-18 US disclosed
US-11655245-B2 Oxadiazole transient receptor potential channel inhibitors GENENTECH, INC. (US) 2023-05-23 US disclosed
US-11643404-B2 Ester substituted ion channel blockers and methods for use Nocion Therapeutics, Inc. (US) 2023-05-09 US disclosed
US-20230128259-A1 COMPOUND AND ORGANIC LIGHT-EMITTING DEVICE COMPRISING SAME LG CHEM, LTD. (KR) 2023-04-27 US disclosed
US-10040759-B2 Substituted azetidinyl compounds as GlyT1 inhibitors DART NEUROSCIENCE (CAYMAN) LTD. (KY) 2018-08-07 US disclosed
US-9938292-B2 Quinoline derivatives as SMO inhibitors GUANGDONG ZHONGSHENG PHARMACEUTICAL CO., LTD (CN) 2018-04-10 US disclosed
US-20170334846-A1 SUBSTITUTED AZETIDINYL COMPOUNDS AS GLYT1 INHIBITORS DART NEUROSCIENCE (CAYMAN) LTD. (KY) 2017-11-23 US disclosed
US-20110172280-A1 Substituted Benzimidazoles CONCERT PHARMACEUTICALS, INC. (US) 2011-07-14 US disclosed
US-7915271-B2 1,3-oxazolidin-2-one derivatives useful as CETP inhibitors MERCK SHARP & DOHME CORP. (US) 2011-03-29 US disclosed
US-20110060011-A1 OXAZOLE COMPOUNDS COMPOSITIONS AND METHODS OF USE AMGEN INC. (US) 2011-03-10 US disclosed
US-20100331307-A1 THERAPEUTIC COMPOUNDS AND COMPOSITIONS AGIOS PHARMACEUTICALS, INC. 2010-12-30 US disclosed
US-20100317653-A1 OXADIAZOLE DERIVATIVES AS DGAT INHIBITORS ASTRAZENECA AB (SE) 2010-12-16 US disclosed
US-7795283-B2 Oxadiazole derivative as DGAT inhibitors ASTRAZENECA AB (SE) 2010-09-14 US disclosed
US-20090137548-A1 1,3-Oxazolidin-2-One Derivatives Useful as Cetp Inhibitors MERCK SHARP & DOHME LLC 2009-05-28 US disclosed
US-7417053-B2 Pyrazolo[1,5-a]pyridine derivatives or pharmaceutically acceptable salts thereof TEIJIN PHARMA LIMITED (JP) 2008-08-26 US disclosed
US-20080096874-A1 Oxadiazole Derivative as Dgat Inhibitors ASTRAZENECA AB (SE) 2008-04-24 US disclosed
US-20070072898-A1 Pyrazolo[1,5-a]pyridine derivatives or pharmaceutically acceptable salts thereof TEIJIN PHARMA LIMITED 2007-03-29 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 (15 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-20100317653-A1 OXADIAZOLE DERIVATIVES AS DGAT INHIBITORS DGAT1, DGAT2, GPR119 TDP1 4089/4885ALDH1A1 314/4885TSHR 1451/4885
US-20070072898-A1 Pyrazolo[1,5-a]pyridine derivatives or pharmaceutically acceptable salts thereof MAPKAPK2, MAP4K2, MAPKAPK5 TDP1 2168/4885ALDH1A1 3152/4885TSHR 3447/4885
US-20110060011-A1 OXAZOLE COMPOUNDS COMPOSITIONS AND METHODS OF USE OXA1L, CYP11B2, CYP3A7 TDP1 2517/4885ALDH1A1 132/4885TSHR 4147/4885
US-11655245-B2 Oxadiazole transient receptor potential channel inhibitors TRPA1, TRPV1, P2RX3 TDP1 1706/4885ALDH1A1 665/4885TSHR 1061/4885
US-20230248753-A1 PHOSPHOLIPID COMPOUNDS AND USES THEREOF PHOSPHO1, SGMS2, SGMS1 TDP1 2455/4885ALDH1A1 3784/4885TSHR 4572/4885
US-10040759-B2 Substituted azetidinyl compounds as GlyT1 inhibitors GLRA1, AGXT, B4GALT1 TDP1 906/4885ALDH1A1 308/4885TSHR 1724/4885
US-20080096874-A1 Oxadiazole Derivative as Dgat Inhibitors DGAT1, DGAT2, GPR119 TDP1 3959/4885ALDH1A1 303/4885TSHR 1169/4885
US-20100331307-A1 THERAPEUTIC COMPOUNDS AND COMPOSITIONS PDK1, PDK2, PDK3 TDP1 2573/4885ALDH1A1 1326/4885TSHR 2017/4885
US-20230301184-A1 ORGANIC COMPOUND, ORGANIC ELECTROLUMINESCENT DEVICE AND ELECTRONIC APPARATUS THEREOF OCIAD1, OCIAD2, OSTC TDP1 3544/4885ALDH1A1 641/4885TSHR 3760/4885
US-20170334846-A1 SUBSTITUTED AZETIDINYL COMPOUNDS AS GLYT1 INHIBITORS GLRA1, AGXT, B4GALT1 TDP1 906/4885ALDH1A1 308/4885TSHR 1724/4885
US-20230128259-A1 COMPOUND AND ORGANIC LIGHT-EMITTING DEVICE COMPRISING SAME L1CAM, CRY1, CRY2 TDP1 2640/4885ALDH1A1 22/4885TSHR 3181/4885
US-11701370-B2 Phosphonium ion channel blockers and methods for use TRPV1, TRPV5, TRPA1 TDP1 3571/4885ALDH1A1 3411/4885TSHR 4454/4885
US-11643404-B2 Ester substituted ion channel blockers and methods for use TRPV1, TRPA1, TRPV2 TDP1 4092/4885ALDH1A1 1138/4885TSHR 3755/4885
US-20110172280-A1 Substituted Benzimidazoles GABRA5, GABRB1, GABRA4 TDP1 3396/4885ALDH1A1 151/4885TSHR 1444/4885
US-20090137548-A1 1,3-Oxazolidin-2-One Derivatives Useful as Cetp Inhibitors CETP, MTTP, APOB TDP1 224/4885ALDH1A1 1605/4885TSHR 3388/4885

“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.