Sugi Predict

Sugi Predict / Compounds / SCHEMBL52541

SCHEMBL52541

SCHEMBL52541

CN(CC1CCCO1)C(=O)C(=O)NC12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2C9 P11712 1/20 0.46
▸ KCNH2 Q12809 1/20 0.45
▸ RXFP1 Q9HBX9 1/20 0.38
▸ ALDH1A1 P00352 4/20 0.37
▸ KDM4E B2RXH2 3/20 0.37
▸ TSHR P16473 2/20 0.37
▸ HPGD P15428 2/20 0.37
▸ S1PR4 O95977 1/20 0.37
▸ S1PR1 P21453 1/20 0.37
▸ CASP1 P29466 1/20 0.37
▸ CASP7 P55210 1/20 0.37
▸ HSD17B10 Q99714 1/20 0.37
▸ TP53 P04637 1/20 0.36
▸ LMNA P02545 3/20 0.36
▸ MAPK1 P28482 2/20 0.36
▸ NPSR1 Q6W5P4 2/20 0.36
▸ MEN1 O00255 1/20 0.36
▸ KMT2A Q03164 1/20 0.36
▸ L3MBTL1 Q9Y468 1/20 0.35
▸ KCNE1 P15382 1/20 0.35

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
SCHEMBL52549 0.88 CYP2C9 (0.47) CYP2C9KCNH2RXFP1ALDH1A1KDM4E
SCHEMBL52508 0.88 CYP2C9 (0.49) CYP2C9KCNH2ALDH1A1TSHRLMNA
SCHEMBL52664 0.87 CYP2C9 (0.55) CYP2C9KCNH2TSHRLMNAMAPK1
SCHEMBL51736 0.87 CYP2C9 (0.48) CYP2C9KCNH2TSHRLMNAMAPK1
SCHEMBL52357 0.87 CYP2C9 (0.48) CYP2C9KCNH2TSHRLMNAMAPK1
SCHEMBL52289 0.87 CYP2C9 (0.48) CYP2C9KCNH2TSHRLMNAMAPK1
SCHEMBL52451 0.86 CYP2C9 (0.48) CYP2C9KCNH2TSHRLMNAMAPK1
SCHEMBL51836 0.86 CYP2C9 (0.48) CYP2C9KCNH2ALDH1A1TSHRLMNA
SCHEMBL52619 0.85 CYP2C9 (0.47) CYP2C9KCNH2RXFP1TSHRTP53
SCHEMBL52805 0.85 CYP2C9 (0.51) CYP2C9KCNH2TSHRLMNAMAPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2280981-B1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-04-23 — — EP disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-8129398-B2 HIV integrase inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-06 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
US-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 — — US disclosed
WO-2009117540-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-24 — — 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 (1 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-20090253677-A1 HIV Integrase Inhibitors DNTT, POLB, UNG CYP2C9 602/4885KCNH2 3969/4885RXFP1 4834/4885

“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.