SCHEMBL323825

SCHEMBL323825

[C-]#[N+]c1ccc(C(F)(F)F)cc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.43
TSHR P16473 1/20 0.43
KIF11 P52732 5/20 0.42
HTR3E A5X5Y0 1/20 0.41
HTR3B O95264 1/20 0.41
PLAU P00749 1/20 0.41
HTR3A P46098 1/20 0.41
HTR3D Q70Z44 1/20 0.41
HTR3C Q8WXA8 1/20 0.41
CES2 O00748 1/20 0.41
CES1 P23141 1/20 0.41
ORAI1 Q96D31 1/20 0.41
ORAI2 Q96SN7 1/20 0.41
ORAI3 Q9BRQ5 1/20 0.41
TRPV6 Q9H1D0 1/20 0.41
MGLL Q99685 1/20 0.41
CA1 P00915 1/20 0.39
CA2 P00918 1/20 0.39
CA9 Q16790 1/20 0.39
CYP1A2 P05177 1/20 0.39

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
Hydrochloric Acid SCHEMBL8346898 0.97 ALDH1A1 (0.42) ALDH1A1TSHRKIF11HTR3EHTR3B
SCHEMBL13019483 0.93 KIF11 (0.54) ALDH1A1TSHRKIF11CA1CA2
SCHEMBL12204495 0.84 PDE2A (0.46) ALDH1A1CES2CES1
SCHEMBL12204402 0.84 PDE2A (0.46) ALDH1A1CES2CES1
SCHEMBL12204497 0.84 PDE2A (0.46) ALDH1A1CES2CES1
SCHEMBL10105694 0.77 PDE2A (0.47)
SCHEMBL63468 0.76 ALDH1A1 (0.67) ALDH1A1TSHRKIF11HTR3EHTR3B
SCHEMBL409015 0.76 HDAC3 (0.32)
SCHEMBL12710375 0.75 PDE2A (0.45)
SCHEMBL260172 0.74 ALDH1A1 (0.43) ALDH1A1TSHRKIF11HTR3EHTR3B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-118206490-B Indazole-3-carboxylic acid derivative with antitumor activity, preparation method and application 国王医学科技(山东)有限公司 2024-11-15 CN claimed
CN-118206490-A Indazole-3-carboxylic acid derivative with antitumor activity, preparation method and application 国王医学科技(山东)有限公司 2024-06-18 CN claimed
CN-118206490-B Indazole-3-carboxylic acid derivative with antitumor activity, preparation method and application 国王医学科技(山东)有限公司 2024-11-15 CN disclosed
CN-118206490-A Indazole-3-carboxylic acid derivative with antitumor activity, preparation method and application 国王医学科技(山东)有限公司 2024-06-18 CN disclosed
CN-116783195-A N-phenylaminocarbonyl pyridinyl-, pyrimidinyl and benzo-tropanes as modulators of GPR65 帕蒂奥斯治疗有限公司 2023-09-19 CN disclosed
US-20220340893-A1 BI-FUNCTIONAL COMPLEXES AND METHODS FOR MAKING AND USING SUCH COMPLEXES NUEVOLUTION A/S (DK) 2022-10-27 US disclosed
US-9750719-B2 Tetrazole compounds as calcium channel blockers Convergence Pharmaceuticals Limited (GB) 2017-09-05 US disclosed
US-9403753-B2 Dual site catalyst for mild, selective nitrile reduction UNIVERSITY OF SOUTHERN CALIFORNIA (US) 2016-08-02 US disclosed
EP-3045457-A1 SUBSTITUTED PYRIMIDINYLPYRROLOPYRIDINONE DERIVATIVES, PROCESS FOR THEIR PREPARATION AND THEIR USE AS KINASE INHIBITORS Nerviano Medical Sciences S.r.l. (IT) 2016-07-20 EP disclosed
US-20160145193-A1 DUAL SITE CATALYST FOR MILD, SELECTIVE NITRILE REDUCTION NATIONAL SCIENCE FOUNDATION 2016-05-26 US disclosed
US-20160015687-A1 TETRAZOLE COMPOUNDS AS CALCIUM CHANNEL BLOCKERS Convergence Pharmaceuticals Limited (GB) 2016-01-21 US disclosed
US-20040063947-A1 Novel intermediates in the synthesis of camptothecin and related compounds and synthesis thereof UNIVERSITY OF PITTSBURGH 2004-04-01 US disclosed
US-6620937-B2 Annulation, cyclization UNIVERSITY OF PITTSBURGH 2003-09-16 US disclosed
US-6376676-B1 CAPROLACTAM COMPOUND UNIVERSITY OF PITTSBURGH 2002-04-23 US disclosed
US-20010029298-A1 Novel intermediates in the synthesis of camptothecin and related compounds and synthesis thereof NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2001-10-11 US disclosed
US-6252079-B1 CYCLIZATION OF CHEMICAL INTERMEDIATE; REACTING WITH ARYL ISONITRILE UNIVERSITY OF PITTSBURGH 2001-06-26 US disclosed
US-6239278-B1 Intermediates in the synthesis of (±)-camptothecin and related compounds and synthesis thereof UNIVERSITY OF PITTSBURGH 2001-05-29 US disclosed
US-6211371-B1 REACTING AN ARYL ISONIRILE WITH AN ISOQUINOLIN-1-ONE COMPOUND UNIVERSITY OF PITTSBURGH 2001-04-03 US disclosed
US-6034243-A Intermediates in the synthesis of (±)-camptothecin and related compounds and synthesis thereof UNIVERSITY OF PITTSBURGH (US) 2000-03-07 US disclosed
US-5744605-A ANNULATION; CYCLIZATION UNIVERSITY OF PITTSBURGH (US) 1998-04-28 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-20160145193-A1 DUAL SITE CATALYST FOR MILD, SELECTIVE NITRILE REDUCTION KMO, FES, TDO2 ALDH1A1 4832/4885TSHR 2319/4885KIF11 3885/4885
US-20040063947-A1 Novel intermediates in the synthesis of camptothecin and related compounds and synthesis thereof CGAS, APEX1, DHPS ALDH1A1 633/4885TSHR 3838/4885KIF11 3363/4885
US-20010029298-A1 Novel intermediates in the synthesis of camptothecin and related compounds and synthesis thereof CGAS, APEX1, DHPS ALDH1A1 633/4885TSHR 3838/4885KIF11 3363/4885
US-20160015687-A1 TETRAZOLE COMPOUNDS AS CALCIUM CHANNEL BLOCKERS CACNA1G, CACNA1I, CACNB2 ALDH1A1 2584/4885TSHR 2720/4885KIF11 2552/4885

“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.