SCHEMBL327799

SCHEMBL327799

C1#Cc2ccccc2CCc2ccccc21

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.43
CES1 P23141 1/20 0.40
ORAI1 Q96D31 1/20 0.39
ORAI2 Q96SN7 1/20 0.39
ORAI3 Q9BRQ5 1/20 0.39
CYP2A6 P11509 1/20 0.39
HTR2C P28335 1/20 0.38
HTR2A P28223 2/20 0.34
RET P07949 1/20 0.34
NPC1 O15118 1/20 0.34
MAPK13 O15264 1/20 0.34
MAPK12 P53778 1/20 0.34
MAPK11 Q15759 1/20 0.34
MAPK14 Q16539 1/20 0.34
NOS3 P29474 1/20 0.34
NOS1 P29475 1/20 0.34
NOS2 P35228 1/20 0.34
MAOB P27338 4/20 0.33
CYP1A2 P05177 1/20 0.33
PNMT P11086 1/20 0.33

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
SCHEMBL31251596 1.00 TSHR (0.43) TSHRCES1ORAI1ORAI2ORAI3
SCHEMBL8912020 0.82 TSHR (0.43) TSHRCES1ORAI1ORAI2ORAI3
SCHEMBL11095966 0.82 TSHR (0.43) TSHRCES1ORAI1ORAI2ORAI3
SCHEMBL1751341 0.82 TSHR (0.43) TSHRCES1ORAI1ORAI2ORAI3
SCHEMBL20477815 0.81 TSHR (0.38) TSHRCES1ORAI1ORAI2ORAI3
SCHEMBL24785772 0.81 SIGMAR1 (0.41) MAOBMAOA
SCHEMBL24592277 0.81 SIGMAR1 (0.41) MAOBMAOA
SCHEMBL23343022 0.81 TDP1 (0.34) CYP2A6NPC1
SCHEMBL24786222 0.79 CYP2D6 (0.35) HTR2CHTR2AMAPK14DRD2DRD3
SCHEMBL24592163 0.79 CHRM2 (0.33) HTR2CHTR2ADRD2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20200354381-A1 BIOCOMPATIBLE MODULAR TETRAZINE PLATFORM CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2020-11-12 US claimed
EP-3609885-A1 BIOCOMPATIBLE MODULAR TETRAZINE PLATFORM Centre National De La Recherche Scientifique (FR) 2020-02-19 EP claimed
WO-2018172543-A1 BIOCOMPATIBLE MODULAR TETRAZINE PLATFORM CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE (FR) 2018-09-27 WO claimed
US-20230286920-A1 CYCLOOCTYNES FOR CLICK CHEMISTRY MASSACHUSETTS INST TECHNOLOGY (US) 2023-09-14 US disclosed
US-11673865-B2 Cyclooctynes for click chemistry MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2023-06-13 US disclosed
US-11583590-B2 Antibody-pyrrolobenzodiazepine derivative conjugate and method of use thereof for treating a tumor DAIICHI SANKYO COMPANY, LIMITED (JP) 2023-02-21 US disclosed
US-20220402876-A1 CYCLOOCTYNES FOR CLICK CHEMISTRY MASSACHUSETTS INSTITUTE OF TECHNOLOGY 2022-12-22 US disclosed
US-20220395579-A1 ANTIBODY-PYRROLOBENZODIAZEPINE DERIVATIVE CONJUGATE DAIICHI SANKYO COMPANY, LIMITED (JP) 2022-12-15 US disclosed
US-11377424-B1 Cyclooctynes for click chemistry MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 2022-07-05 US disclosed
WO-2022103983-A9 FLUORENYLMETHYLOXYCARBONYL AND FLUORENYLMETHYLAMINOCARBONYL COMPOUNDS, PROTEIN CONJUGATES THEREOF, AND METHODS FOR THEIR USE SUTRO BIOPHARMA, INC. (US) 2022-06-09 WO disclosed
US-20220177601-A1 ANTI-HER2 ANTIBODY-PYRROLOBENZODIAZEPINE DERIVATIVE CONJUGATE DAIICHI SANKYO COMPANY, LIMITED (JP) 2022-06-09 US disclosed
US-20170253699-A1 BLOCK COPOLYMERS FOR STABLE MICELLES INTEZYNE TECHNOLOGIES, INC. 2017-09-07 US disclosed
US-20170240703-A1 BLOCK COPOLYMERS FOR STABLE MICELLES INTEZYNE TECHNOLOGIES, INC. 2017-08-24 US disclosed
US-9587070-B2 Polymeric structures containing strained cycloalkyne functionality for post-fabrication azidealkyne cycloaddition functionalization THE UNIVERSITY OF AKRON 2017-03-07 US disclosed
US-9227943-B2 Alkynes and methods of reacting alkynes with 1,3-dipole-functional compounds UNIVERSITY OF GEORGIA RESEARCH FOUNDATION, INC. (US) 2016-01-05 US disclosed
US-20150126706-A1 ALKYNES AND METHODS OF REACTING ALKYNES WITH 1,3-DIPOLE-FUNCTIONAL COMPOUNDS UNIVERSITY OF GEORGIA RESEARCH FOUNDATION, INC. 2015-05-07 US disclosed
US-8940859-B2 Alkynes and methods of reacting alkynes with 1,3-dipole-functional compounds UNIVERSITY OF GEORGIA RESEARCH FOUNDATION, INC. (US) 2015-01-27 US disclosed
US-8133515-B2 Alkynes and methods of reacting alkynes with 1,3-dipole-functional compounds UNIVERSITY OF GEORGIA RESEARCH FOUNDATION, INC. (US) 2012-03-13 US disclosed
US-20120040011-A9 ALKYNES AND METHODS OF REACTING ALKYNES WITH 1,3-DIPOLE-FUNCTIONAL COMPOUNDS UNIVERSITY OF GEORGIA RESEARCH FOUNDATION, INC. (US) 2012-02-16 US disclosed
US-20100297250-A1 ALKYNES AND METHODS OF REACTING ALKYNES WITH 1,3-DIPOLE-FUNCTIONAL COMPOUNDS UNIVERSITY OF GEORGIA RESEARCH FOUNDATION, INC. (US) 2010-11-25 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 (13 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-20200354381-A1 BIOCOMPATIBLE MODULAR TETRAZINE PLATFORM DYRK4, TALDO1, DYRK3 TSHR 1499/4885CES1 4203/4885ORAI1 1322/4885
US-20100297250-A1 ALKYNES AND METHODS OF REACTING ALKYNES WITH 1,3-DIPOLE-FUNCTIONAL COMPOUNDS ALG1, ST3GAL3, B3GNT2 TSHR 2283/4885CES1 2397/4885ORAI1 1674/4885
US-11377424-B1 Cyclooctynes for click chemistry CBR3, CYCS, APOBEC3C TSHR 2545/4885CES1 3175/4885ORAI1 2774/4885
US-20120040011-A9 ALKYNES AND METHODS OF REACTING ALKYNES WITH 1,3-DIPOLE-FUNCTIONAL COMPOUNDS ALG1, ST3GAL3, B3GNT2 TSHR 2283/4885CES1 2397/4885ORAI1 1674/4885
US-20230286920-A1 CYCLOOCTYNES FOR CLICK CHEMISTRY CBR3, CYCS, APOBEC3C TSHR 2545/4885CES1 3175/4885ORAI1 2774/4885
US-20150126706-A1 ALKYNES AND METHODS OF REACTING ALKYNES WITH 1,3-DIPOLE-FUNCTIONAL COMPOUNDS ALG1, ST3GAL3, B3GNT2 TSHR 2283/4885CES1 2397/4885ORAI1 1674/4885
US-11583590-B2 Antibody-pyrrolobenzodiazepine derivative conjugate and method of use thereof for treating a tumor EPCAM, PDCD6, CNTN1 TSHR 1841/4885CES1 2101/4885ORAI1 4184/4885
US-20220402876-A1 CYCLOOCTYNES FOR CLICK CHEMISTRY CBR3, CYCS, APOBEC3C TSHR 2545/4885CES1 3175/4885ORAI1 2774/4885
US-11673865-B2 Cyclooctynes for click chemistry CBR3, CYCS, APOBEC3C TSHR 2545/4885CES1 3175/4885ORAI1 2774/4885
US-20220177601-A1 ANTI-HER2 ANTIBODY-PYRROLOBENZODIAZEPINE DERIVATIVE CONJUGATE ERBB2, BRD2, PA2G4 TSHR 447/4885CES1 4257/4885ORAI1 3689/4885
US-20170240703-A1 BLOCK COPOLYMERS FOR STABLE MICELLES ABCB4, CLTB, EPHA2 TSHR 3260/4885CES1 1767/4885ORAI1 4205/4885
US-20220395579-A1 ANTIBODY-PYRROLOBENZODIAZEPINE DERIVATIVE CONJUGATE PDCD6, EPCAM, CNTN1 TSHR 2286/4885CES1 2067/4885ORAI1 4319/4885
US-20170253699-A1 BLOCK COPOLYMERS FOR STABLE MICELLES ABCB4, CLTB, EPHA2 TSHR 3260/4885CES1 1767/4885ORAI1 4205/4885

“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.