SCHEMBL17192608

SCHEMBL17192608

CC(C)(C)OC(=O)NCCOCCOCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.50
MEN1 O00255 1/20 0.50
ALDH1A1 P00352 3/20 0.47
NPY5R Q15761 4/20 0.46
THRB P10828 1/20 0.46
CA1 P00915 2/20 0.45
CA2 P00918 2/20 0.45
MMP1 P03956 1/20 0.45
MMP2 P08253 1/20 0.45
MMP9 P14780 1/20 0.45
MMP8 P22894 1/20 0.45
MMP13 P45452 1/20 0.45
PKM P14618 1/20 0.45
BCHE P06276 1/20 0.45
CNR2 P34972 1/20 0.45
CYP19A1 P11511 1/20 0.45
CA12 O43570 1/20 0.44
CA9 Q16790 1/20 0.44
HTT P42858 1/20 0.43
LMNA P02545 1/20 0.43

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
SCHEMBL14458703 0.90 KMT2A (0.52) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL25353231 0.88 NPY5R (0.56) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL7898674 0.88 NPY5R (0.59) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL1956562 0.87 NPY5R (0.60) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL7897638 0.87 NPY5R (0.60) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL6789630 0.87 NPY5R (0.60) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL15569165 0.85 KMT2A (0.58) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL15569164 0.85 KMT2A (0.58) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL38654855 0.84 KMT2A (0.67) KMT2AMEN1ALDH1A1NPY5RTHRB
SCHEMBL17190610 0.84 MEN1 (0.47) KMT2AMEN1THRBCA1CA2

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-2887963-B1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS ARDELYX INC (US) 2017-07-19 EP disclosed
US-20150299131-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS ARDELYX, INC (US) 2015-10-22 US disclosed
US-8993209-B2 Positive-type photosensitive resin composition and black bank of an organic light-emitting device including same LG CHEM, LTD. (KR) 2015-03-31 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-20150299131-A1 COMPOUNDS AND METHODS FOR INHIBITING NHE-MEDIATED ANTIPORT IN THE TREATMENT OF DISORDERS ASSOCIATED WITH FLUID RETENTION OR SALT OVERLOAD AND GASTROINTESTINAL TRACT DISORDERS SLC10A1, SLC10A2, FABP2 KMT2A 3985/4885MEN1 4780/4885ALDH1A1 1732/4885

“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.