SCHEMBL21490939

SCHEMBL21490939

O=C(O)CCCN[C@@H](CO)c1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 2/20 0.48
ATM Q13315 1/20 0.45
RIPK1 Q13546 1/20 0.44
MAN2B1 O00754 2/20 0.43
CDC25A P30304 1/20 0.42
CDC25B P30305 1/20 0.42
MAN2A1 Q16706 1/20 0.42
MAN1B1 Q9UKM7 1/20 0.42
HTT P42858 1/20 0.42
HDAC3 O15379 1/20 0.42
MAPK1 P28482 1/20 0.42
ADRA1A P35348 1/20 0.42
HDAC4 P56524 1/20 0.42
SLC6A3 Q01959 1/20 0.42
HDAC1 Q13547 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
HDAC7 Q8WUI4 1/20 0.42
HDAC2 Q92769 1/20 0.42
HDAC10 Q969S8 1/20 0.42
HDAC11 Q96DB2 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
SCHEMBL21490940 1.00 EPHX2 (0.48) EPHX2ATMRIPK1MAN2B1CDC25A
SCHEMBL28527056 0.90 EPHX2 (0.47) EPHX2RIPK1MAN2B1MAN2A1MAN1B1
SCHEMBL28519071 0.81 CYP3A4 (0.57) RIPK1SMN1; SMN2
SCHEMBL28519068 0.81 CYP3A4 (0.57) RIPK1SMN1; SMN2
SCHEMBL6050938 0.81 ATM (0.49) ATMCDC25ACDC25BHTTHDAC3
SCHEMBL11328925 0.81 MTOR (0.61) ATMCDC25ACDC25BHTTHDAC3
SCHEMBL24505282 0.79 SMN1; SMN2 (0.50) EPHX2RIPK1MAN2B1MAN2A1MAN1B1
SCHEMBL16481098 0.79 RIPK1 (0.49) EPHX2RIPK1MAN2B1MAN2A1MAN1B1
SCHEMBL6360986 0.79 RIPK1 (0.49) EPHX2RIPK1MAN2B1MAN2A1MAN1B1
SCHEMBL6360992 0.79 RIPK1 (0.49) EPHX2RIPK1MAN2B1MAN2A1MAN1B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20190321363-A1 PROCESS FOR THE PREPARATION OF ELAGOLIX SODIUM AND ITS POLYMORPH DR. REDDY'S LABORATORIES LIMITED (IN) 2019-10-24 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-20190321363-A1 PROCESS FOR THE PREPARATION OF ELAGOLIX SODIUM AND ITS POLYMORPH PHAX, ELP1, DIS3 EPHX2 1466/4885ATM 3454/4885RIPK1 4322/4885

“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.