SCHEMBL5040313

SCHEMBL5040313

O=C(O)N(Cc1cc2c(cn1)OCCO2)C1CCN(C(=O)C(F)(F)F)CC1

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
DCUN1D1 Q96GG9 5/20 0.38
UBE2M P61081 4/20 0.38
HTR2A P28223 6/20 0.34
RIPK1 Q13546 1/20 0.33
KCNH2 Q12809 3/20 0.33
PKM P14618 1/20 0.32
CHRNA7 P36544 1/20 0.32
ITGB2 P05107 1/20 0.32
ICAM1 P05362 1/20 0.32
ITGAL P20701 1/20 0.32
CYP1A2 P05177 1/20 0.32
HTR2C P28335 1/20 0.32
CYP2C19 P33261 1/20 0.32
HTR2B P41595 1/20 0.32

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
SCHEMBL12081174 0.96 HTR2A (0.35) DCUN1D1UBE2MHTR2ARIPK1KCNH2
SCHEMBL2799351 0.87 PIK3CA (0.37) HTR2AKCNH2CYP1A2HTR2CCYP2C19
SCHEMBL909709 0.83 UBE2M (0.40) DCUN1D1UBE2MHTR2AKCNH2CHRNA7
SCHEMBL2799356 0.83 UBE2M (0.34) DCUN1D1UBE2MHTR2AKCNH2CHRNA7
SCHEMBL10313839 0.83 PIK3CA (0.36) HTR2AKCNH2CYP1A2HTR2CCYP2C19
SCHEMBL5036967 0.81 UBE2M (0.52) DCUN1D1UBE2MPKM
SCHEMBL2767755 0.80 KDM4E (0.37) DCUN1D1KCNH2CHRNA7
SCHEMBL2797603 0.80 KCNH2 (0.50) KCNH2
Water SCHEMBL3517045 0.79 KDM4E (0.37) DCUN1D1KCNH2
SCHEMBL3515920 0.79 CHRM2 (0.53) DCUN1D1UBE2MPKM

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8524738-B2 Quinolinones and quinoxalinones as antibacterial composition TOYAMA CHEMICAL CO., LTD. (JP) 2013-09-03 US disclosed
US-8367831-B2 Heterocyclic compound or salt thereof and intermediate thereof TOYAMA CHEMICAL CO., LTD. (JP) 2013-02-05 US disclosed
US-20120226035-A1 NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF TAISHO PHARMACEUTICAL CO., LTD. (JP) 2012-09-06 US disclosed
US-20120214990-A1 QUINOLINONES AND QUINOXALINONES AS ANTIBACTERIAL COMPOSITION TAISHO PHARMACEUTICAL CO., LTD. (JP) 2012-08-23 US disclosed
EP-2468743-A1 Nitrogen-containing bicyclic compounds useful as antibacterial agents Toyama Chemical Co., Ltd. (JP) 2012-06-27 EP disclosed
EP-1900732-A1 NOVEL NITROGENATED HETEROCYCLIC COMPOUND AND SALT THEREOF TOYAMA CHEMICAL CO., LTD. (JP) 2008-03-19 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 (2 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-20120214990-A1 QUINOLINONES AND QUINOXALINONES AS ANTIBACTERIAL COMPOSITION NQO2, ASNS, NDUFS1 DCUN1D1 1635/4885UBE2M 826/4885HTR2A 4099/4885
US-20120226035-A1 NOVEL HETEROCYCLIC COMPOUND OR SALT THEREOF AND INTERMEDIATE THEREOF IKZF3, ZC3HAV1L, CXXC5 DCUN1D1 733/4885UBE2M 3579/4885HTR2A 4482/4885

“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.