Sugi Predict

Sugi Predict / Compounds / SCHEMBL52513

SCHEMBL52513

SCHEMBL52513

Cc1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CC1CCC2(NC(=O)C(=O)N(C)C)CC1

nearest known ligand 0.45

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ CYP2C9 P11712 1/20 0.45
▸ KCNH2 Q12809 1/20 0.39
▸ TLR2 O60603 2/20 0.32
▸ GRIN2B Q13224 2/20 0.32
▸ SMN1; SMN2 Q16637 1/20 0.32
▸ L3MBTL1 Q9Y468 1/20 0.32
▸ P2RX7 Q99572 2/20 0.31
▸ SLC22A2 O15244 3/20 0.31
▸ CYP3A4 P08684 1/20 0.31
▸ TMEM97 Q5BJF2 1/20 0.31
▸ ABCG2 Q9UNQ0 1/20 0.31
▸ EGLN1 Q9GZT9 1/20 0.30
▸ KCNE1 P15382 1/20 0.30
▸ CCR1 P32246 1/20 0.30
▸ KCNQ1 P51787 1/20 0.30
▸ GRIN1 Q05586 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
SCHEMBL52871 0.93 CYP2C9 (0.45) CYP2C9KCNH2SLC22A2CYP3A4TMEM97
SCHEMBL52433 0.92 CYP2C9 (0.44) CYP2C9KCNH2SMN1; SMN2L3MBTL1P2RX7
SCHEMBL52553 0.92 CYP2C9 (0.46) CYP2C9KCNH2TLR2SMN1; SMN2L3MBTL1
SCHEMBL52337 0.91 CYP2C9 (0.44) CYP2C9KCNH2TLR2SMN1; SMN2L3MBTL1
SCHEMBL52292 0.91 CYP2C9 (0.43) CYP2C9KCNH2P2RX7
SCHEMBL52111 0.91 CYP2C9 (0.43) CYP2C9KCNH2EGLN1
SCHEMBL53194 0.90 CYP2C9 (0.43) CYP2C9KCNH2TLR2SMN1; SMN2L3MBTL1
SCHEMBL64282 0.89 CYP2C9 (0.39) CYP2C9KCNH2SMN1; SMN2P2RX7
SCHEMBL63467 0.89 CYP2C9 (0.42) CYP2C9KCNH2TLR2P2RX7EGLN1
SCHEMBL52664 0.88 CYP2C9 (0.55) CYP2C9KCNH2SMN1; SMN2L3MBTL1KCNE1

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 3969/4885TLR2 4610/4885

“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.