Sugi Predict

Sugi Predict / Compounds / SCHEMBL52461

SCHEMBL52461

SCHEMBL52461

CN(Cc1ccccc1)C12CCC(CC1)Cn1c2nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O

nearest known ligand 0.49

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 1/20 0.49
▸ CYP2C9 P11712 1/20 0.49
▸ SMN1; SMN2 Q16637 1/20 0.41
▸ L3MBTL1 Q9Y468 1/20 0.41
▸ MEN1 O00255 1/20 0.40
▸ KMT2A Q03164 1/20 0.40
▸ ERCC1 P07992 1/20 0.39
▸ FEN1 P39748 1/20 0.39
▸ ERCC4 Q92889 1/20 0.39
▸ OPRL1 P41146 2/20 0.38
▸ KCNE1 P15382 1/20 0.38
▸ CCR1 P32246 1/20 0.38
▸ KCNQ1 P51787 1/20 0.38
▸ CALCA P06881 1/20 0.36
▸ ALDH1A1 P00352 1/20 0.36
▸ SCD O00767 1/20 0.36
▸ CCR3 P51677 1/20 0.36

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
SCHEMBL52492 0.91 KCNH2 (0.46) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL52210 0.90 KCNH2 (0.51) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL52222 0.90 KCNH2 (0.54) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL63539 0.90 KCNH2 (0.49) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL422080 0.87 KCNH2 (0.50) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL63268 0.87 KCNH2 (0.53) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL418769 0.86 KCNH2 (0.48) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL52585 0.86 KCNH2 (0.55) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL53197 0.85 CYP2C9 (0.58) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1
SCHEMBL52253 0.84 KCNH2 (0.49) KCNH2CYP2C9SMN1; SMN2L3MBTL1MEN1

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
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
EP-2280981-A1 BRIDGED HETEROCYCLES AS HIV INTEGRASE INHIBITORS Bristol-Myers Squibb Company (US) 2011-02-09 — — EP 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
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 602/4885SMN1; SMN2 4431/4885

“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.