SCHEMBL20178631

SCHEMBL20178631

CN1CCC(c2cccc(S)c2)CC1

nearest known ligand 0.53

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
QDPR P09417 2/20 0.53
DRD2 P14416 7/20 0.45
HTR6 P50406 3/20 0.43
TAF1 P21675 1/20 0.42
SIGMAR1 Q99720 1/20 0.41
DRD3 P35462 4/20 0.41
HRH3 Q9Y5N1 1/20 0.41
CLK1 P49759 1/20 0.40
CLK2 P49760 1/20 0.40
DYRK1A Q13627 1/20 0.40
HIPK1 Q86Z02 1/20 0.40
HIPK2 Q9H2X6 1/20 0.40
HIPK3 Q9H422 1/20 0.40
CLK4 Q9HAZ1 1/20 0.40

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
SCHEMBL24199719 0.82 HTR2C (0.42) DRD2SIGMAR1DRD3
SCHEMBL11619057 0.80 HTR2C (0.61) QDPRDRD2DRD3
SCHEMBL6348724 0.79 HDAC4 (0.52) DRD2DRD3
SCHEMBL21363222 0.79 HDAC4 (0.47) DRD2DRD3
SCHEMBL12825091 0.79 QDPR (0.53) QDPRDRD2HTR6TAF1SIGMAR1
SCHEMBL10078397 0.79 QDPR (0.53) QDPRDRD2HTR6
SCHEMBL10274630 0.79 DRD2 (0.69) QDPRDRD2SIGMAR1DRD3
SCHEMBL1427525 0.79 DRD2 (0.56) QDPRDRD2HTR6TAF1SIGMAR1
SCHEMBL10078845 0.79 QDPR (0.53) QDPRDRD2DRD3
SCHEMBL29780589 0.79 DRD2 (0.56) QDPRDRD2HTR6TAF1SIGMAR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-10597391-B2 Urea-containing isoxazole derivatives as FXR agonists and methods of use thereof ENANTA PHARMACEUTICALS, INC. (US) 2020-03-24 US disclosed
US-20180141941-A1 UREA-CONTAINING ISOXAZOLE DERIVATIVES AS FXR AGONISTS AND METHODS OF USE THEREOF ENANTA PHARMACEUTICALS, INC. 2018-05-24 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 (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-20180141941-A1 UREA-CONTAINING ISOXAZOLE DERIVATIVES AS FXR AGONISTS AND METHODS OF USE THEREOF NR1H4, FXR1, SLC10A1 QDPR 2565/4885DRD2 4834/4885HTR6 3206/4885
US-10597391-B2 Urea-containing isoxazole derivatives as FXR agonists and methods of use thereof NR1H4, FXR1, SLC10A1 QDPR 2565/4885DRD2 4834/4885HTR6 3206/4885

“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.