Sugi Predict

Sugi Predict / Compounds / SCHEMBL52021

SCHEMBL52021

SCHEMBL52021

CS(=O)(=O)N1CCN(C(=O)N2CCN(C(=O)C(=O)NC34CCC(CC3)Cn3c4nc(C(=O)NCc4ccc(F)cc4)c(O)c3=O)CC2)C1=O

nearest known ligand 0.43

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 1/20 0.43
▸ CYP2C9 P11712 1/20 0.40
▸ GLA P06280 1/20 0.33
▸ KCNE1 P15382 1/20 0.32
▸ CCR1 P32246 1/20 0.32
▸ KCNQ1 P51787 1/20 0.32
▸ ALDH1A1 P00352 1/20 0.32
▸ L3MBTL1 Q9Y468 1/20 0.32
▸ ERCC1 P07992 1/20 0.31
▸ FEN1 P39748 1/20 0.31
▸ ERCC4 Q92889 1/20 0.31
▸ SMN1; SMN2 Q16637 1/20 0.31
▸ CALCA P06881 1/20 0.31
▸ HRH3 Q9Y5N1 1/20 0.31
▸ MEN1 O00255 1/20 0.30
▸ KMT2A Q03164 1/20 0.30
▸ POLB P06746 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
SCHEMBL51442 0.89 KCNH2 (0.47) KCNH2CYP2C9GLAKCNE1CCR1
SCHEMBL52464 0.89 KCNH2 (0.47) KCNH2CYP2C9GLAKCNE1CCR1
SCHEMBL52167 0.86 KCNH2 (0.45) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52191 0.86 KCNH2 (0.45) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52808 0.86 CYP2C9 (0.49) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52148 0.86 KCNH2 (0.47) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL51740 0.85 KCNH2 (0.42) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52544 0.85 KCNH2 (0.45) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52277 0.85 CYP2C9 (0.48) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52327 0.85 KCNH2 (0.50) KCNH2CYP2C9GLAKCNE1CCR1

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 KCNH2 3969/4885CYP2C9 602/4885GLA 901/4885

“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.