SCHEMBL18698259

SCHEMBL18698259

CC(C)c1cc(C(C)(C)C)n(C)c(=O)c1

nearest known ligand 0.34

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
IDH1 O75874 1/20 0.34
PLA2G7 Q13093 1/20 0.32
ALDH1A1 P00352 1/20 0.32
MAPT P10636 1/20 0.31
HTT P42858 1/20 0.30
SMN1; SMN2 Q16637 1/20 0.30
POLB P06746 1/20 0.30
TSHR P16473 1/20 0.30
NPSR1 Q6W5P4 1/20 0.30
HSD17B10 Q99714 1/20 0.30
L3MBTL1 Q9Y468 1/20 0.30

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
SCHEMBL15930117 0.74 ALDH1A1 (0.38) ALDH1A1SMN1; SMN2POLBTSHRHSD17B10
SCHEMBL24759410 0.74 IDH1 (0.40) IDH1PLA2G7ALDH1A1MAPTHTT
SCHEMBL21267673 0.71
SCHEMBL17083422 0.71 ALDH1A1 (0.42) PLA2G7ALDH1A1MAPTHTTSMN1; SMN2
SCHEMBL18945315 0.69 CHRNB2 (0.34) ALDH1A1MAPTHTTSMN1; SMN2HSD17B10
SCHEMBL23171626 0.66 HTR7 (0.35) ALDH1A1HTTPOLB
SCHEMBL338867 0.65 GABRA1 (0.46) ALDH1A1MAPTHTTSMN1; SMN2
SCHEMBL7085860 0.65 GABRA1 (0.42) ALDH1A1MAPTPOLBTSHRHSD17B10
SCHEMBL25696492 0.63 NQO2 (0.36) PLA2G7ALDH1A1SMN1; SMN2HSD17B10
SCHEMBL25696559 0.63 NOX4 (0.34) PLA2G7ALDH1A1SMN1; SMN2TSHRHSD17B10

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
US-10208068-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2019-02-19 US disclosed
US-20180148461-A1 NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-05-31 US disclosed
US-9611274-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-04-04 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-20180148461-A1 NOVEL MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F12 IDH1 4238/4885PLA2G7 227/4885ALDH1A1 4457/4885
US-10208068-B2 Macrocycles as factor XIa inhibitors TFPI, TFPI2, F12 IDH1 4032/4885PLA2G7 230/4885ALDH1A1 4479/4885

“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.