SCHEMBL431618

SCHEMBL431618

NCc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.44
HSD17B10 Q99714 4/20 0.44
CASP6 P55212 2/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
TSHR P16473 3/20 0.42
NT5E P21589 3/20 0.42
TDP1 Q9NUW8 2/20 0.41
CA1 P00915 3/20 0.40
CA2 P00918 3/20 0.40
CA12 O43570 2/20 0.40
CA7 P43166 2/20 0.40
CA14 Q9ULX7 2/20 0.40
LMNA P02545 1/20 0.39
TIMP3 P35625 1/20 0.38
KDM4E B2RXH2 2/20 0.37
HPGD P15428 1/20 0.37
SMN1; SMN2 Q16637 1/20 0.35
SUMO2 P61956 1/20 0.35
SUMO1 P63165 1/20 0.35

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
SCHEMBL1807072 0.85 ALDH1A1 (0.44) ALDH1A1HSD17B10CASP6CYP2C9CYP2C19
SCHEMBL9154391 0.85 ALDH1A1 (0.44) ALDH1A1HSD17B10CASP6CYP2C9CYP2C19
SCHEMBL9514998 0.83 CA2 (0.49) ALDH1A1CA2
SCHEMBL1806781 0.82 ALDH1A1 (0.41) ALDH1A1HSD17B10CASP6CYP2C9CYP2C19
SCHEMBL1806779 0.82 ALDH1A1 (0.41) ALDH1A1HSD17B10CASP6CYP2C9CYP2C19
SCHEMBL5115210 0.82 ALDH1A1 (0.41) ALDH1A1HSD17B10CASP6CYP2C9CYP2C19
SCHEMBL1805939 0.82 CA2 (0.42) ALDH1A1HSD17B10CASP6CYP2C9CYP2C19
SCHEMBL1804515 0.81 CA2 (0.41) ALDH1A1HSD17B10CASP6CYP2C9CYP2C19
SCHEMBL20719962 0.81 CA1 (0.39) CA1CA2CA12CA7CA14
SCHEMBL7718118 0.81 RAPGEF4 (0.49) ALDH1A1HSD17B10CASP6CYP2C9TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2596065-B1 LUMINESCENT DYES WITH A WATER-SOLUBLE INTRAMOLECULAR BRIDGE AND THEIR BIOLOGICAL CONJUGATES BECTON DICKINSON CO (US) 2018-03-07 EP disclosed
US-8623324-B2 Luminescent dyes with a water-soluble intramolecular bridge and their biological conjugates AAT BIOQUEST INC. (US) 2014-01-07 US disclosed
EP-2596065-A2 LUMINESCENT DYES WITH A WATER-SOLUBLE INTRAMOLECULAR BRIDGE AND THEIR BIOLOGICAL CONJUGATES Becton, Dickinson and Company (US) 2013-05-29 EP disclosed
US-8404036-B2 Water-soluble near-infrared absorbing coloring matters and aqueous inks containing same NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2013-03-26 US disclosed
US-20120183954-A1 LUMINESCENT DYES WITH A WATER-SOLUBLE INTRAMOLECULAR BRIDGE AND THEIR BIOLOGICAL CONJUGATES AAT BIOQUEST, INC. (US) 2012-07-19 US disclosed
WO-2012012595-A2 LUMINESCENT DYES WITH A WATER-SOLUBLE INTRAMOLECULAR BRIDGE AND THEIR BIOLOGICAL CONJUGATES BECTON, DICKINSON AND COMPANY (US) 2012-01-26 WO disclosed
US-20110123784-A1 WATER-SOLUBLE NEAR-INFRARED ABSORBING COLORING MATTERS AND AQUEOUS INKS CONTAINING SAME NIPPON KAYAKU KABUSHIKI KAISHA (JP) 2011-05-26 US disclosed
US-4317893-A ADDITON COPOLYMER CONTAINING ANHYDRIDE GROUPS MODIFIED BY ANIONIC GROUP-CONTAINING AMINE; STABILITY MOBIL OIL CORPORATION (US) 1982-03-02 US disclosed
US-4284517-A Oil recovery by waterflooding employing anionic polymeric surfactants MOBIL OIL CORPORATION (US) 1981-08-18 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 (2 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-20120183954-A1 LUMINESCENT DYES WITH A WATER-SOLUBLE INTRAMOLECULAR BRIDGE AND THEIR BIOLOGICAL CONJUGATES CD44, HLCS, GUSB ALDH1A1 407/4885HSD17B10 2414/4885CASP6 3467/4885
US-20110123784-A1 WATER-SOLUBLE NEAR-INFRARED ABSORBING COLORING MATTERS AND AQUEOUS INKS CONTAINING SAME IK, RB1, COL1A1 ALDH1A1 218/4885HSD17B10 2848/4885CASP6 4737/4885

“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.