Sugi Predict

Sugi Predict / Compounds / SCHEMBL4249894

SCHEMBL4249894

SCHEMBL4249894

CCCCN1CCN(c2c(C3=CCC(C(C)(C)C)CC3)cccc2[N+](=O)[O-])CC1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 3/20 0.38
▸ MEN1 O00255 1/20 0.38
▸ KMT2A Q03164 1/20 0.38
▸ DRD2 P14416 6/20 0.37
▸ HTR1A P08908 4/20 0.37
▸ HTR2A P28223 4/20 0.37
▸ HTR7 P34969 3/20 0.37
▸ HTR6 P50406 3/20 0.37
▸ CYP1A2 P05177 2/20 0.37
▸ CYP2C9 P11712 2/20 0.37
▸ CYP2C19 P33261 2/20 0.37
▸ GAA P10253 1/20 0.37
▸ LMNA P02545 1/20 0.36
▸ DRD3 P35462 2/20 0.34
▸ DRD4 P21917 1/20 0.34
▸ HTR2C P28335 1/20 0.34
▸ HRH2 P25021 1/20 0.34
▸ HRH1 P35367 1/20 0.34
▸ SIGMAR1 Q99720 1/20 0.34

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
SCHEMBL4251899 0.84 DRD2 (0.36) DRD2HTR1AHTR2ALMNADRD3
SCHEMBL4254205 0.83 ALDH1A1 (0.37) ALDH1A1MEN1KMT2AHTR7HTR6
SCHEMBL5056826 0.82 ALDH1A1 (0.46) ALDH1A1MEN1KMT2ACYP1A2CYP2C9
SCHEMBL4250259 0.80 LMNA (0.44) ALDH1A1DRD2HTR1AHTR2AHTR7
SCHEMBL4249883 0.80 CHRM3 (0.39) DRD2HTR1AHTR2ADRD3DRD4
Hydrochloric Acid SCHEMBL4852778 0.80 DRD2 (0.46) DRD2HTR1AHTR2ALMNADRD3
SCHEMBL4256499 0.79 ALDH1A1 (0.45) ALDH1A1MEN1KMT2ALMNA
Hydrochloric Acid SCHEMBL5928916 0.79 DRD2 (0.32) DRD2HTR1AHTR2ADRD3DRD4
SCHEMBL4260184 0.79 DRD2 (0.32) DRD2HTR1AHTR2ADRD3DRD4
SCHEMBL13806247 0.78 CHRM3 (0.36) DRD2HTR1AHTR2AHTR7DRD3

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-20090156589-A1 1,2-DI(CYCLIC GROUP)SUBSTITUTED BENZENE DERIVATIVE EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-06-18 — — US disclosed
US-20090156589-A1 1,2-DI(CYCLIC GROUP)SUBSTITUTED BENZENE DERIVATIVE EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-06-18 — — US disclosed
US-20090156589-A1 1,2-DI(CYCLIC GROUP)SUBSTITUTED BENZENE DERIVATIVE EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-06-18 — — US disclosed
EP-1892238-A1 1, 2-DI(CYCLIC GROUP)SUBSTITUTED BENZENE DERIVATIVE Eisai R&D Management Co., Ltd. (JP) 2008-02-27 — — EP disclosed
US-20060281747-A1 1,2-di(cyclic) substituted benzene derivatives EISAI R&D MANAGEMENT CO., LTD. 2006-12-14 — — US disclosed
US-20060276465-A1 1,2-di(cyclic) substituted benzene compounds EISAI R&D MANAGEMENT CO., LTD. (JP) 2006-12-07 — — 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 (3 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-20090156589-A1 1,2-DI(CYCLIC GROUP)SUBSTITUTED BENZENE DERIVATIVE CCR10, H1-10, VCAM1 ALDH1A1 305/4885MEN1 2838/4885KMT2A 3548/4885
US-20060281747-A1 1,2-di(cyclic) substituted benzene derivatives CCR10, H1-10, CXCL10 ALDH1A1 309/4885MEN1 2708/4885KMT2A 3644/4885
US-20060276465-A1 1,2-di(cyclic) substituted benzene compounds HRH3, CCR10, HRH1 ALDH1A1 617/4885MEN1 2159/4885KMT2A 3396/4885

“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.