SCHEMBL827419

SCHEMBL827419

CN(C)C(=O)c1cnccc1Cl

nearest known ligand 0.51

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 1/20 0.51
ROCK1 Q13464 1/20 0.51
ALDH1A1 P00352 4/20 0.50
SIRT3 Q9NTG7 1/20 0.42
TDP1 Q9NUW8 1/20 0.42
PIK3C3 Q8NEB9 1/20 0.41
GPBAR1 Q8TDU6 1/20 0.40
KDM5A P29375 1/20 0.40
HPGD P15428 2/20 0.40
HTT P42858 1/20 0.40
POLB P06746 1/20 0.39
PKN1 Q16512 1/20 0.38
PKN2 Q16513 1/20 0.38
MEN1 O00255 2/20 0.38
KMT2A Q03164 2/20 0.38
MAPT P10636 1/20 0.38
PDK1 Q15118 2/20 0.38
CYP11B2 P19099 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.37

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
SCHEMBL14894072 0.83 ROCK2 (0.46) ROCK2ROCK1ALDH1A1SIRT3TDP1
SCHEMBL8828511 0.81 ROCK2 (0.47) ROCK2ROCK1SIRT3TDP1GPBAR1
SCHEMBL18757900 0.79 TDP1 (0.43) ALDH1A1SIRT3TDP1PIK3C3KDM5A
SCHEMBL12261135 0.79 KDM5A (0.44) ALDH1A1SIRT3TDP1KDM5AHPGD
SCHEMBL14907222 0.79 SIRT3 (0.61) SIRT3TDP1GPBAR1KDM5APKN1
SCHEMBL1174534 0.79 ROCK2 (0.61) ROCK2ROCK1ALDH1A1SIRT3TDP1
SCHEMBL31750890 0.79 ROCK2 (0.61) ROCK2ROCK1ALDH1A1SIRT3TDP1
SCHEMBL9437660 0.78 SIRT3 (0.50) ALDH1A1SIRT3TDP1HPGDHTT
SCHEMBL5700320 0.78 ALDH1A1 (0.42) ALDH1A1SIRT3TDP1KDM5AHPGD
SCHEMBL5700424 0.78 TDP1 (0.42) ALDH1A1SIRT3TDP1PIK3C3KDM5A

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 18 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3362100-B1 HINDERED DISULFIDE DRUG CONJUGATES GENENTECH INC (US) 2022-06-22 EP disclosed
US-10729738-B2 Hindered disulfide drug conjugates GENENTECH, INC. (US) 2020-08-04 US disclosed
US-20170112891-A1 HINDERED DISULFIDE DRUG CONJUGATES GENENTECH INC (US) 2017-04-27 US disclosed
US-20170112891-A1 HINDERED DISULFIDE DRUG CONJUGATES GENENTECH INC (US) 2017-04-27 US disclosed
WO-2017064675-A1 HINDERED DISULFIDE DRUG CONJUGATES GENENTECH, INC. (US) 2017-04-20 WO disclosed
US-8507680-B2 Production process of a heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2013-08-13 US disclosed
US-20120142924-A1 PRODUCTION PROCESS OF A HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST MITSUBISHI RAYON CO., LTD. (JP) 2012-06-07 US disclosed
US-8143407-B2 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2012-03-27 US disclosed
US-20100010224-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST MITSUBISHI RAYON CO., LTD. (JP) 2010-01-14 US disclosed
US-7612218-B2 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2009-11-03 US disclosed
EP-1270582-B1 TRIPHENYLPHOSPHINE DERIVATIVES, PALLADIUM OR NICKEL COMPLEXES THEREOF, AND PROCESS FOR PREPARING BIARYL DERIVATIVES MITSUBISHI RAYON CO (JP) 2006-08-30 EP disclosed
US-20050148775-A1 Process for production of heteroaryl-type boron compounds with iridium catalyst MITSUBISHI RAYON CO., LTD. (JP) 2005-07-07 US disclosed
EP-1481978-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST Mitsubishi Rayon Co., Ltd. (JP) 2004-12-01 EP disclosed
US-6693210-B2 USING PALLADIUM, NICKEL PHOSPHINE COMPLEX AS CATALYSTS MITSUBISHI RAYON CO., LTD. (JP) 2004-02-17 US disclosed
US-20030065208-A1 Using palladium, nickel phosphine complex as catalysts MITSUBISHI RAYON CO., LTD. (JP) 2003-04-03 US disclosed
EP-1270582-A1 TRIPHENYLPHOSPHINE DERIVATIVE, PRODUCTION PROCESS THEREFOR, PALLADIUM COMPLEX THEREOF, AND PROCESS FOR PRODUCING BIARYL DERIVATIVE Mitsubishi Rayon Co., Ltd. (JP) 2003-01-02 EP disclosed
US-5688795-A URINARY TRACTS OBSTRUCTION SYNTEX (U.S.A.) INC. (US) 1997-11-18 US disclosed
EP-0711757-A1 3-(4-phenylpiperazin-1-yl)propyl-amino, thio and oxy -pyridine, pyrimidine and benzene derivatives as alpha1-adrenoceptor antagonists F. Hoffmann-La Roche AG (CH) 1996-05-15 EP 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 (6 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-20100010224-A1 PROCESS FOR PRODUCTION OF HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST PIN4, IPO5, HLCS ROCK2 4621/4885ROCK1 4547/4885ALDH1A1 3867/4885
US-20120142924-A1 PRODUCTION PROCESS OF A HETEROARYL-TYPE BORON COMPOUNDS WITH IRIDIUM CATALYST PIN4, NISCH, HLCS ROCK2 4580/4885ROCK1 4450/4885ALDH1A1 3952/4885
US-20050148775-A1 Process for production of heteroaryl-type boron compounds with iridium catalyst PIN4, IPO5, HLCS ROCK2 4621/4885ROCK1 4547/4885ALDH1A1 3867/4885
US-20030065208-A1 Using palladium, nickel phosphine complex as catalysts PDCD1LG2, PIK3CA, PDCD1 ROCK2 3874/4885ROCK1 4205/4885ALDH1A1 3993/4885
US-10729738-B2 Hindered disulfide drug conjugates STS, TST, SCLY ROCK2 3798/4885ROCK1 4250/4885ALDH1A1 143/4885
US-20170112891-A1 HINDERED DISULFIDE DRUG CONJUGATES STS, TST, SCLY ROCK2 3798/4885ROCK1 4250/4885ALDH1A1 143/4885

“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.