SCHEMBL13433889

SCHEMBL13433889

Cc1ncc([N+](=O)[O-])n1C(C)C

nearest known ligand 0.55

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MAPK1 P28482 2/20 0.55
ATM Q13315 1/20 0.55
ALDH1A1 P00352 3/20 0.50
LMNA P02545 3/20 0.50
THRB P10828 2/20 0.50
TSHR P16473 1/20 0.50
CHRM1 P11229 1/20 0.48
CA1 P00915 5/20 0.45
CA2 P00918 5/20 0.45
CA9 Q16790 5/20 0.45
GAA P10253 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
CYP1A2 P05177 1/20 0.42
CYP2C9 P11712 1/20 0.42
CA12 O43570 4/20 0.42
KDM4E B2RXH2 2/20 0.42
GLA P06280 1/20 0.42

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
SCHEMBL811043 0.86 MAPK1 (0.60) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL28484741 0.82 MAPK1 (0.56) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL28927428 0.81 MAPK1 (0.51) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL28354112 0.80 MAPK1 (0.55) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL9780860 0.79 MAPK1 (0.50) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL7058094 0.79 LMNA (0.51) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL10401900 0.78 MAPK1 (0.56) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL10463022 0.77 MAPK1 (0.51) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL27891022 0.76 MAPK1 (0.50) MAPK1ATMALDH1A1LMNATHRB
SCHEMBL27704262 0.76 MAPK1 (0.47) MAPK1ATMALDH1A1LMNATHRB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170274087-A1 SACCHARIDE ANALOGS AND AGENTS FOR THE DIAGNOSIS AND THERAPY OF BACTERIAL INFECTIONS NATIONAL INSTITUTES OF HEALTH (NIH), U.S. DEPT. OF HEALTH AND HUMAN SERVICES (DHHS), U.S. GOVERNMENT 2017-09-28 US disclosed
US-7678791-B2 Nitroheteroaryl-containing rifamycin derivatives CUMBRE IP VENTURES, L.P. (US) 2010-03-16 US disclosed
US-7678791-B2 Nitroheteroaryl-containing rifamycin derivatives CUMBRE IP VENTURES, L.P. (US) 2010-03-16 US disclosed
US-20080139577-A1 Nitroheteroaryl-containing rifamycin derivatives CUMBRE PHARMACEUTICALS INC. (US) 2008-06-12 US disclosed
US-20080139577-A1 Nitroheteroaryl-containing rifamycin derivatives CUMBRE PHARMACEUTICALS INC. (US) 2008-06-12 US disclosed
WO-2008008480-A2 NITROHETEROARYL-CONTAINING RIFAMYCIN DERIVATIVES CUMBRE PHARMACEUTICALS INC. (US) 2008-01-17 WO disclosed
US-20070060558-A1 Hybrid molecules QA where Q is an aminoquinoline and A is an antibiotic residue, the synthesis and uses thereof as antibacterial agents PALUMED S.A. (FR) 2007-03-15 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-20170274087-A1 SACCHARIDE ANALOGS AND AGENTS FOR THE DIAGNOSIS AND THERAPY OF BACTERIAL INFECTIONS DDOST, STT3B, CD47 MAPK1 3828/4885ATM 2254/4885ALDH1A1 1652/4885
US-20070060558-A1 Hybrid molecules QA where Q is an aminoquinoline and A is an antibiotic residue, the synthesis and uses thereof as antibacterial agents QARS1, QPCT, QTRT2 MAPK1 4228/4885ATM 2015/4885ALDH1A1 2264/4885
US-20080139577-A1 Nitroheteroaryl-containing rifamycin derivatives NRDC, FNTB, RIF1 MAPK1 2995/4885ATM 2413/4885ALDH1A1 1997/4885

“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.