SCHEMBL9505637

SCHEMBL9505637

C=CC(=O)OCC(O)C[N+](C)(C)C.O=[N+]([O-])[O-]

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 8/20 0.50
SLC22A16 Q86VW1 1/20 0.39
HPGD P15428 2/20 0.37
ALDH1A1 P00352 5/20 0.36
TP53 P04637 3/20 0.36
HIF1A Q16665 3/20 0.36
CYP3A4 P08684 3/20 0.36
HSD17B10 Q99714 1/20 0.36
MAPT P10636 2/20 0.35
SMN1; SMN2 Q16637 2/20 0.33
MAPK1 P28482 1/20 0.33
THRB P10828 1/20 0.32
USP2 O75604 1/20 0.31
ADRB2 P07550 2/20 0.31
ADRB1 P08588 2/20 0.31
ADRB3 P13945 2/20 0.31
CHRM2 P08172 2/20 0.31
CHRM4 P08173 2/20 0.31
CHRM1 P11229 2/20 0.31
TBXA2R P21731 1/20 0.31

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
SCHEMBL5672906 0.91 TSHR (0.59) TSHRSLC22A16HPGDALDH1A1TP53
Hydrochloric Acid SCHEMBL434986 0.90 TSHR (0.57) TSHRSLC22A16HPGDALDH1A1TP53
Iodide SCHEMBL1255401 0.90 TSHR (0.57) TSHRSLC22A16HPGDALDH1A1TP53
Fluoride Ion SCHEMBL1252819 0.90 TSHR (0.57) TSHRSLC22A16HPGDALDH1A1TP53
Bromide SCHEMBL1254203 0.90 TSHR (0.57) TSHRSLC22A16HPGDALDH1A1TP53
Hydrochloric Acid SCHEMBL28204650 0.88 TSHR (0.55) TSHRSLC22A16HPGDALDH1A1TP53
Hydrochloric Acid SCHEMBL28204649 0.86 TSHR (0.53) TSHRSLC22A16HPGDALDH1A1TP53
SCHEMBL95157 0.78 TSHR (0.64) TSHRHPGDALDH1A1TP53HIF1A
SCHEMBL9503575 0.76 TSHR (0.42) TSHRHPGDALDH1A1TP53HIF1A
Hydrochloric Acid SCHEMBL29254308 0.76 TSHR (0.47) TSHRSLC22A16HPGDALDH1A1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0187281-B1 NOVEL CARBOXYLATE POLYMERS AND PROCESSES FOR THEIR PREPARATION AND USE RHONE-POULENC SPECIALTY CHEMICALS CO. (US) 1993-06-23 EP disclosed
US-4808668-A SEWAGE TREATMENT FLOCCULANT ALLIED-SIGNAL INC. (US) 1989-02-28 US disclosed
EP-0187281-A2 Novel carboxylate polymers and processes for their preparation and use RHONE-POULENC SPECIALTY CHEMICALS CO. (US) 1986-07-16 EP disclosed