SCHEMBL19522452

SCHEMBL19522452

CC(C)C/C=C/[C@H](C)CC(=O)NC(C)C

nearest known ligand 0.36

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.36
MEN1 O00255 4/20 0.35
KMT2A Q03164 4/20 0.35
FAAH O00519 1/20 0.35
MAPK1 P28482 1/20 0.35
ALDH1A1 P00352 3/20 0.34
LMNA P02545 1/20 0.34
MME P08473 2/20 0.33
HPGD P15428 1/20 0.32
CYP1A2 P05177 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
CHRM5 P08912 1/20 0.32
CHRM3 P20309 1/20 0.32
KDM4E B2RXH2 1/20 0.31
GAA P10253 1/20 0.31
RXFP1 Q9HBX9 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
SCHEMBL19522400 1.00 TSHR (0.36) TSHRMEN1KMT2AFAAHMAPK1
SCHEMBL19522458 1.00 TSHR (0.36) TSHRMEN1KMT2AFAAHMAPK1
SCHEMBL10257664 1.00 TSHR (0.36) TSHRMEN1KMT2AFAAHMAPK1
SCHEMBL19522459 0.84 HDAC2 (0.40) TSHRMEN1KMT2AFAAHMAPK1
SCHEMBL23879484 0.83 MEN1 (0.40) TSHRMEN1KMT2AFAAHMAPK1
SCHEMBL16664145 0.83 MEN1 (0.40) TSHRMEN1KMT2AFAAHMAPK1
SCHEMBL10290198 0.83 CHRNB2 (0.33) TSHRMEN1KMT2A
SCHEMBL10291261 0.83 CHRNB2 (0.33) TSHRMEN1KMT2A
SCHEMBL10290201 0.83 CHRNB2 (0.33) TSHRMEN1KMT2A
SCHEMBL10257665 0.81 MEN1 (0.36) TSHRMEN1KMT2AFAAHMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2023-02-23 US disclosed
US-11136327-B2 Macrocycles as factor XIA inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2021-10-05 US disclosed
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-01-25 US disclosed
US-9802939-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-10-31 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 (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-11136327-B2 Macrocycles as factor XIA inhibitors TFPI, TFPI2, F11 TSHR 2404/4885MEN1 376/4885KMT2A 1111/4885
US-20180022753-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 TSHR 2404/4885MEN1 376/4885KMT2A 1111/4885
US-20230058729-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 TSHR 2404/4885MEN1 376/4885KMT2A 1111/4885

“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.