SCHEMBL752939

SCHEMBL752939

Cc1cc(CCc2ccccc2)ncn1

nearest known ligand 0.47

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.47
KDM4E B2RXH2 2/20 0.44
ALDH1A1 P00352 1/20 0.44
HPGD P15428 1/20 0.44
BACE1 P56817 2/20 0.43
MAP2K7 O14733 1/20 0.39
NOS1 P29475 2/20 0.39
MAPK1 P28482 2/20 0.38
NOS3 P29474 1/20 0.38
NOS2 P35228 1/20 0.38
ESR1 P03372 1/20 0.38
ESR2 Q92731 1/20 0.38
EGFR P00533 1/20 0.38
LMNA P02545 1/20 0.38
APP P05067 1/20 0.38
HTT P42858 1/20 0.38
MEN1 O00255 1/20 0.38
KMT2A Q03164 1/20 0.38
MAOB P27338 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
SCHEMBL13098271 0.89 NOS3 (0.50) KDM4EALDH1A1HPGDNOS1NOS3
SCHEMBL13754947 0.86 KCNH2 (0.56) KCNH2ALDH1A1HPGDBACE1MAP2K7
SCHEMBL24348809 0.83 HTR2B (0.41) ALDH1A1HPGDMAPK1LMNAHTT
SCHEMBL13754972 0.82 PTGS1 (0.46) KCNH2HTT
SCHEMBL752310 0.78 TDP1 (0.54) KCNH2KDM4EALDH1A1HPGDBACE1
SCHEMBL27756279 0.78 KCNH2 (0.47) KCNH2BACE1MAP2K7NOS1MAPK1
SCHEMBL6810696 0.78 HTR2A (0.54) KCNH2BACE1NOS1MAOB
SCHEMBL13754981 0.78 KCNH2 (0.47) KCNH2BACE1MAP2K7NOS1MAPK1
SCHEMBL755313 0.77 TAAR1 (0.58) KCNH2ALDH1A1MAP2K7MAPK1EGFR
SCHEMBL14572824 0.77 MAP2K7 (0.47) KCNH2KDM4EHPGDBACE1MAP2K7

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
EP-2266958-B1 Antiviral agent SHIONOGI & CO (JP) 2017-03-15 EP disclosed
EP-2266958-B1 Antiviral agent SHIONOGI & CO (JP) 2017-03-15 EP disclosed
US-20170066754-A1 ANTIVIRAL AGENT SHIONOGI & CO., LTD. (JP) 2017-03-09 US disclosed
US-20170066754-A1 ANTIVIRAL AGENT SHIONOGI & CO., LTD. (JP) 2017-03-09 US disclosed
US-20170066754-A1 ANTIVIRAL AGENT SHIONOGI & CO., LTD. (JP) 2017-03-09 US disclosed
US-9572813-B2 Antiviral agent SHIONOGI & CO., LTD. (JP) 2017-02-21 US disclosed
US-9572813-B2 Antiviral agent SHIONOGI & CO., LTD. (JP) 2017-02-21 US disclosed
US-9572813-B2 Antiviral agent SHIONOGI & CO., LTD. (JP) 2017-02-21 US disclosed
EP-3042894-A1 ANTIVIRAL AGENT SHIONOGI & CO., LTD. (JP) 2016-07-13 EP disclosed
US-20150202208-A1 ANTIVIRAL AGENT SHIONOGI & CO., LTD. (JP) 2015-07-23 US disclosed
US-20100068695-A1 Inhibitor for enzyme having two divalent metal ions as active center KIYAMA RYUICHI 2010-03-18 US disclosed
US-20100068695-A1 Inhibitor for enzyme having two divalent metal ions as active center KIYAMA RYUICHI 2010-03-18 US disclosed
US-7576198-B1 Integrase inhibitors containing aromatic heterocycle derivatives SHIONOGI & CO., LTD. (JP) 2009-08-18 US disclosed
US-7576198-B1 Integrase inhibitors containing aromatic heterocycle derivatives SHIONOGI & CO., LTD. (JP) 2009-08-18 US disclosed
US-7576198-B1 Integrase inhibitors containing aromatic heterocycle derivatives SHIONOGI & CO., LTD. (JP) 2009-08-18 US disclosed
US-20040229909-A1 Antiviral agent SHIONOGI & CO., LTD. (JP) 2004-11-18 US disclosed
EP-1422218-A1 ANTIVIRAL AGENT SHIONOGI & CO., LTD. (JP) 2004-05-26 EP disclosed
US-20040039060-A1 Inhibitor for enzyme having two divalent metal ions as active centers SHIONOGI & CO., LTD. (JP) 2004-02-26 US disclosed
EP-1297834-A1 INHIBITOR FOR ENZYME HAVING TWO DIVALENT METAL IONS AS ACTIVE CENTERS SHIONOGI & CO., LTD. (JP) 2003-04-02 EP disclosed
EP-1219607-A1 INTEGRASE INHIBITORS CONTAINING AROMATIC HETEROCYCLE DERIVATIVES SHIONOGI & CO., LTD. (JP) 2002-07-03 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 (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-20040229909-A1 Antiviral agent ZC3HAV1, ZC3HAV1L, DUT KCNH2 3468/4885KDM4E 336/4885ALDH1A1 658/4885
US-20040039060-A1 Inhibitor for enzyme having two divalent metal ions as active centers GAA, CMA1, MMEL1 KCNH2 3008/4885KDM4E 2317/4885ALDH1A1 1650/4885
US-20150202208-A1 ANTIVIRAL AGENT ZC3HAV1, ZC3HAV1L, CCNI KCNH2 3830/4885KDM4E 382/4885ALDH1A1 424/4885
US-20170066754-A1 ANTIVIRAL AGENT ZC3HAV1, ZC3HAV1L, CCNI KCNH2 3830/4885KDM4E 382/4885ALDH1A1 424/4885

“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.