SCHEMBL22249889

SCHEMBL22249889

Cc1cc(C(C)C)nc(C(C)(C)C)n1

nearest known ligand 0.39

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.39
NOS1 P29475 1/20 0.39
NOS2 P35228 1/20 0.39
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
TSHR P16473 1/20 0.34
CRHBP P24387 1/20 0.34
CYP2C19 P33261 1/20 0.34
CRHR2 Q13324 1/20 0.34
HMGCR P04035 1/20 0.32

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
SCHEMBL21341723 0.84
SCHEMBL27269631 0.84 KDM4E (0.30)
SCHEMBL807740 0.82 CYP3A4 (0.44) NOS3NOS1NOS2CYP3A4CYP2D6
SCHEMBL27270645 0.82 ADORA2A (0.34)
SCHEMBL4729435 0.79 POLB (0.43) NOS3NOS1NOS2
SCHEMBL16259689 0.79 HMGCR (0.42) NOS3NOS1NOS2CYP3A4CYP2D6
SCHEMBL26779909 0.76
SCHEMBL24848629 0.75 CYP3A4 (0.59) NOS3NOS1NOS2CYP3A4CYP2D6
SCHEMBL799308 0.73 NOS3 (0.45) NOS3NOS1NOS2CYP3A4CYP2D6
SCHEMBL10167712 0.71 NOS3 (0.43) NOS3NOS1NOS2CYP3A4CYP2D6

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-11034684-B2 Isoxazole analogs as FXR agonists and methods of use thereof ENANTA PHARMACEUTICALS, INC. (US) 2021-06-15 US disclosed
US-20200235306-A1 ORGANIC COMPOUND AND ORGANIC ELECTROLUMINESCENCE DEVICE USING THE SAME LUMINESCENCE TECHNOLOGY CORPORATION (TW) 2020-07-23 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-11034684-B2 Isoxazole analogs as FXR agonists and methods of use thereof GPBAR1, SLC10A1, NR1H4 NOS3 1811/4885NOS1 2806/4885NOS2 2315/4885
US-20200235306-A1 ORGANIC COMPOUND AND ORGANIC ELECTROLUMINESCENCE DEVICE USING THE SAME OR10J3, PIEZO1, ODC1 NOS3 1372/4885NOS1 156/4885NOS2 474/4885

“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.