Sugi Predict

Sugi Predict / Compounds / SCHEMBL3585645

SCHEMBL3585645

SCHEMBL3585645

COC(=O)C1(c2ccccc2F)CCN(C(=O)OC(C)(C)C)CC1

nearest known ligand 0.49

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
▸ TSHR P16473 2/20 0.49
▸ ALOX15 P16050 1/20 0.49
▸ ATM Q13315 1/20 0.49
▸ OPRL1 P41146 2/20 0.46
▸ HSD11B1 P28845 1/20 0.44
▸ PDK2 Q15119 1/20 0.43
▸ HDAC1 Q13547 2/20 0.43
▸ HDAC8 Q9BY41 2/20 0.43
▸ HDAC6 Q9UBN7 2/20 0.43
▸ GPR119 Q8TDV5 3/20 0.43
▸ HDAC4 P56524 1/20 0.42
▸ TACR1 P25103 1/20 0.41
▸ KDM1A O60341 1/20 0.41

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
SCHEMBL31382181 1.00 TSHR (0.49) TSHRALOX15ATMOPRL1HSD11B1
SCHEMBL3596334 0.88 TSHR (0.51) TSHRALOX15ATMOPRL1PDK2
SCHEMBL31381995 0.87 TSHR (0.50) TSHRALOX15ATMHSD11B1PDK2
SCHEMBL25001163 0.87 TSHR (0.50) TSHRALOX15ATMHSD11B1PDK2
SCHEMBL31382411 0.86 TSHR (0.49) TSHRALOX15ATMHSD11B1PDK2
SCHEMBL25001164 0.83 TSHR (0.47) TSHRALOX15ATMHSD11B1PDK2
SCHEMBL1513306 0.83 PDK2 (0.49) TSHRALOX15ATMOPRL1PDK2
SCHEMBL971790 0.83 TSHR (0.65) TSHRALOX15ATMHSD11B1GPR119
SCHEMBL1513503 0.83 PDK2 (0.47) TSHRALOX15ATMPDK2HDAC1
SCHEMBL31382020 0.81 TSHR (0.51) TSHRALOX15ATMHSD11B1HDAC1

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-8383821-B2 NK-1 and serotonin transporter inhibitors BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-02-26 — — US disclosed
US-8383821-B2 NK-1 and serotonin transporter inhibitors BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-02-26 — — US disclosed
US-8383821-B2 NK-1 and serotonin transporter inhibitors BRISTOL-MEYERS SQUIBB COMPANY (US) 2013-02-26 — — US disclosed
US-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-08 — — US disclosed
US-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-08 — — US disclosed
US-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-08 — — US disclosed
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-10-25 — — US disclosed
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-10-25 — — US disclosed
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2007-10-25 — — US disclosed
WO-2007121389-A2 4,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AS NK-I AND SEROTONIN TRANSPORTER INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2007-10-25 — — WO 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-20100087434-A1 NK-1 and Serotonin Transporter Inhibitors SLC6A4, TPH1, SLC6A2 TSHR 1061/4885ALOX15 1718/4885ATM 2501/4885
US-20070249607-A1 NK-1 AND SEROTONIN TRANSPORTER INHIBITORS SLC6A4, TPH1, SLC6A2 TSHR 1061/4885ALOX15 1718/4885ATM 2501/4885

“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.