SCHEMBL4252010

SCHEMBL4252010

CCCCN1CCN(c2cc([N+](=O)[O-])ccc2OS(=O)(=O)C(F)(F)F)CC1

nearest known ligand 0.47

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
LMNA P02545 3/20 0.47
GAA P10253 1/20 0.47
ALDH1A1 P00352 4/20 0.43
KDM4E B2RXH2 1/20 0.43
DRD2 P14416 3/20 0.41
DRD3 P35462 3/20 0.41
DRD1 P21728 1/20 0.41
DRD4 P21917 1/20 0.41
DRD5 P21918 1/20 0.41
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
HTR1A P08908 1/20 0.40
ADRA1D P25100 2/20 0.39
ADRA1A P35348 2/20 0.39
ADRA1B P35368 2/20 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
SCHEMBL4256046 0.83 DRD2 (0.60) LMNAGAAALDH1A1DRD2DRD3
SCHEMBL10035008 0.80 ALDH1A1 (0.50) LMNAALDH1A1KDM4EMEN1KMT2A
SCHEMBL25607591 0.76 LMNA (0.63) LMNAGAAALDH1A1DRD2MEN1
SCHEMBL4250844 0.76 GAA (0.57) LMNAGAAALDH1A1KDM4EDRD2
SCHEMBL9332781 0.73 ALDH1A1 (0.48) LMNAGAAALDH1A1KDM4EMEN1
SCHEMBL1725518 0.72 LMNA (0.54) LMNAGAAALDH1A1DRD2MEN1
SCHEMBL8616810 0.71 HSPB1 (0.51) LMNAGAAALDH1A1KDM4EMEN1
SCHEMBL12040648 0.71 ALDH1A1 (0.57) LMNAGAAALDH1A1DRD2MEN1
SCHEMBL6945690 0.70 SIRT6 (0.65) LMNAGAAALDH1A1KDM4EKMT2A
SCHEMBL5578046 0.69 HTT (0.53) LMNAALDH1A1KDM4EMEN1KMT2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-102040552-A 1, 2-di (cyclic group) substituted benzene derivative EISAI R&D MAN CO LTD 2011-05-04 CN 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
US-20090156589-A1 1,2-DI(CYCLIC GROUP)SUBSTITUTED BENZENE DERIVATIVE EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-06-18 US disclosed
CN-101175723-A 1, 2-di (cyclic group) substituted benzene derivative EISAI R&D MAN CO LTD (JP) 2008-05-07 CN 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 LMNA 3467/4885GAA 4871/4885ALDH1A1 305/4885
US-20060281747-A1 1,2-di(cyclic) substituted benzene derivatives CCR10, H1-10, CXCL10 LMNA 3212/4885GAA 4876/4885ALDH1A1 309/4885
US-20060276465-A1 1,2-di(cyclic) substituted benzene compounds HRH3, CCR10, HRH1 LMNA 4801/4885GAA 4880/4885ALDH1A1 617/4885

“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.