SCHEMBL5548036

SCHEMBL5548036

CC(C)(C)OC(=O)N1CCc2sc(CCC(=O)O)cc2C1

nearest known ligand 0.48

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ESR2 Q92731 1/20 0.48
NR1H2 P55055 1/20 0.47
BRD4 O60885 1/20 0.46
CREBBP Q92793 1/20 0.46
ADORA1 P30542 2/20 0.45
HDAC6 Q9UBN7 1/20 0.41
P2RX3 P56373 7/20 0.40
MAPK1 P28482 1/20 0.40
MAPT P10636 2/20 0.39
KDM4E B2RXH2 1/20 0.39
NAMPT P43490 1/20 0.37
LIPG Q9Y5X9 1/20 0.36

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
SCHEMBL8556789 0.88 ESR2 (0.50) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL7992597 0.88 ESR2 (0.50) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL5543033 0.87 ADORA1 (0.48) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL12393136 0.86 ESR2 (0.52) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL2921637 0.86 ESR2 (0.52) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL5548939 0.85 ESR2 (0.47) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL6198277 0.85 NR1H2 (0.53) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL19539155 0.83 ESR2 (0.49) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL12340040 0.81 ESR2 (0.47) ESR2NR1H2BRD4CREBBPADORA1
SCHEMBL3441375 0.80 ESR2 (0.49) ESR2NR1H2BRD4CREBBPADORA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070129371-A1 Novel ethylenediamine derivatives DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-06-07 US disclosed
US-20070129371-A1 Novel ethylenediamine derivatives DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2007-06-07 US disclosed
EP-1031563-B1 SULFONYL DERIVATIVES DAIICHI SEIYAKU CO (JP) 2005-12-28 EP disclosed
EP-1577302-A1 NOVEL ETHYLENEDIAMINE DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2005-09-21 EP disclosed
US-6747023-B1 INHIBITORS FOR ACTIVATED COAGULATION FACTOR X, COAGULATION SUPPRESSORS DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-06-08 US disclosed
US-20040082611-A1 Anticoagulants; brain disorders; respiratory system disorders; side effect reduction DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2004-04-29 US disclosed
US-20030232808-A1 Sulfonyl derivatives DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-12-18 US disclosed
US-6525042-B1 Inhibits an activated coagulation factor FXa; anticoagulant, antithrombotic DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2003-02-25 US disclosed
EP-1104754-A1 NOVEL SULFONYL DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2001-06-06 EP disclosed
EP-1031563-A1 SULFONYL DERIVATIVES DAIICHI PHARMACEUTICAL CO., LTD. (JP) 2000-08-30 EP 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 (3 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-20070129371-A1 Novel ethylenediamine derivatives C1R, C9, C1S ESR2 169/4885NR1H2 1039/4885BRD4 346/4885
US-20040082611-A1 Anticoagulants; brain disorders; respiratory system disorders; side effect reduction F2, CYC1, SULT2A1 ESR2 2616/4885NR1H2 1095/4885BRD4 2036/4885
US-20030232808-A1 Sulfonyl derivatives SULT1E1, SULT2A1, SULT1A1 ESR2 897/4885NR1H2 73/4885BRD4 1843/4885

“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.