SCHEMBL3776333

SCHEMBL3776333

N=C(N)SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.63

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IDO1 P14902 3/20 0.63
CYP1A2 P05177 4/20 0.63
CYP2D6 P10635 3/20 0.63
MAPT P10636 3/20 0.53
NPSR1 Q6W5P4 2/20 0.53
LMNA P02545 3/20 0.49
ALDH1A1 P00352 2/20 0.49
HTT P42858 2/20 0.49
GAA P10253 1/20 0.49
TDP1 Q9NUW8 1/20 0.47
ALOX5 P09917 1/20 0.47
HPGD P15428 3/20 0.46
CYP2C9 P11712 2/20 0.46
ALOX15 P16050 1/20 0.46
TP53 P04637 1/20 0.46
TSHR P16473 1/20 0.46
MAPK1 P28482 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
GPR35 Q9HC97 1/20 0.46
TXNRD1 Q16881 1/20 0.45

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
SCHEMBL13256322 0.84 IDO1 (0.61) IDO1CYP1A2CYP2D6MAPTNPSR1
SCHEMBL8599963 0.81 CYP1A2 (0.59) CYP1A2CYP2D6MAPTLMNAALDH1A1
SCHEMBL8598555 0.79 CYP1A2 (0.60) CYP1A2CYP2D6MAPTNPSR1LMNA
Bromide SCHEMBL4917871 0.79 IDO1 (0.54) IDO1CYP1A2CYP2D6MAPTNPSR1
Hydrochloric Acid SCHEMBL10967775 0.79 IDO1 (0.56) IDO1CYP1A2CYP2D6MAPTNPSR1
SCHEMBL1708732 0.78 IDO1 (1.00) IDO1CYP1A2MAPTNPSR1LMNA
SCHEMBL3690757 0.77 CYP1A2 (0.53) IDO1CYP1A2CYP2D6MAPTNPSR1
SCHEMBL1742521 0.76 CYP1A2 (0.57) CYP1A2CYP2D6MAPTNPSR1ALDH1A1
SCHEMBL27543660 0.76 CYP1A2 (0.57) CYP1A2CYP2D6MAPTNPSR1LMNA
SCHEMBL12727872 0.76 CYP1A2 (0.57) CYP1A2MAPTNPSR1LMNAALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2007075177-A2 ANTIBIOTICS TARGETING MREB THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2007-07-05 WO claimed
US-20060241185-A1 Antibiotics targeting MreB THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2006-10-26 US claimed
US-7855228-B2 Antibiotics targeting MreB THE BOARD OF TRUSTEES OF THE LELAND STAMFORD JUNIOR UNIVERSITY (US) 2010-12-21 US disclosed
WO-2007075177-A2 ANTIBIOTICS TARGETING MREB THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY (US) 2007-07-05 WO disclosed
US-20060241185-A1 Antibiotics targeting MreB THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY 2006-10-26 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 (1 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-20060241185-A1 Antibiotics targeting MreB SMC4, INCENP, DDB1 IDO1 2985/4885CYP1A2 2380/4885CYP2D6 1350/4885

“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.