SCHEMBL9051122

SCHEMBL9051122

O=C(CBr)CCSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.73
ALDH1A1 P00352 3/20 0.73
TXNRD1 Q16881 1/20 0.53
TXNRD3 Q86VQ6 1/20 0.53
TXNRD2 Q9NNW7 1/20 0.53
GAA P10253 1/20 0.47
NPSR1 Q6W5P4 1/20 0.47
CA2 P00918 2/20 0.44
CYP1A2 P05177 1/20 0.43
SMN1; SMN2 Q16637 2/20 0.43
TP53 P04637 1/20 0.43
HPGD P15428 1/20 0.43
TSHR P16473 1/20 0.43
MAPK1 P28482 1/20 0.43
GPR35 Q9HC97 1/20 0.43
APEX1 P27695 1/20 0.43
MGLL Q99685 4/20 0.42
FAAH O00519 3/20 0.42
MMP1 P03956 1/20 0.42
MMP2 P08253 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
SCHEMBL9050078 0.92 MAPT (0.66) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL9047835 0.91 MAPT (0.64) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL9050843 0.85 MAPT (1.00) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL832001 0.80 ALDH1A1 (0.71) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL9051152 0.80 MAPT (0.84) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL9049334 0.78 MAPT (0.82) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL28169588 0.77 MAPT (0.80) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL396790 0.76 MAPT (0.74) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL14344180 0.75 ALDH1A1 (0.64) MAPTALDH1A1TXNRD1TXNRD3TXNRD2
SCHEMBL5330200 0.74 MAPT (0.58) MAPTALDH1A1TXNRD1TXNRD3TXNRD2

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
EP-0444158-B1 CONJUGATED POLYPEPTIDES AND METHODS FOR THEIR PREPARATION AND USE UNIV CALIFORNIA (US) 1996-01-03 EP disclosed
US-5314817-A Hapten modified with pyrimidine dimer or benzylammonium group, useful in reactions of proteins, nucleic acids and carbohydrates THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1994-05-24 US disclosed
US-5302516-A Polypeptides having a binding site specific for a reactant and having an active functionality near that site to promote or catalyze the reaction; kinetics REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1994-04-12 US disclosed
US-5215889-A CATALYTIC AND REACTIVE POLYPEPTIDES AND METHODS FOR THEIR PREPARATION AND USE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1993-06-01 US disclosed
US-5162218-A Conjugated polypeptides and methods for their preparation THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1992-11-10 US disclosed
EP-0445214-A4 CATALYTIC AND REACTIVE POLYPEPTIDES AND METHODS FOR THEIR PREPARATION AND USE 1991-11-13 EP disclosed
EP-0445214-A1 CATALYTIC AND REACTIVE ANTIBODIES AND ANTIBODY FRAGMENTS AND METHODS FOR THEIR PREPARATION AND USE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1991-09-11 EP disclosed
WO-1990005746-A1 CATALYTIC AND REACTIVE POLYPEPTIDES AND METHODS FOR THEIR PREPARATION AND USE THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 1990-05-31 WO disclosed