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SCHEMBL52595

SCHEMBL52595

Cc1cc(C(=O)NC23CCC(CC2)Cn2c3nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)no1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 1/20 0.44
▸ CYP2C9 P11712 1/20 0.44
▸ CYP1A2 P05177 1/20 0.39
▸ CYP2D6 P10635 1/20 0.39
▸ CYP2C19 P33261 1/20 0.39
▸ KCNE1 P15382 1/20 0.39
▸ CCR1 P32246 1/20 0.39
▸ KCNQ1 P51787 1/20 0.39
▸ SMN1; SMN2 Q16637 3/20 0.39
▸ POLB P06746 2/20 0.39
▸ THRB P10828 1/20 0.39
▸ TP53 P04637 2/20 0.38
▸ NPSR1 Q6W5P4 2/20 0.37
▸ MEN1 O00255 1/20 0.37
▸ LMNA P02545 1/20 0.37
▸ TSHR P16473 1/20 0.37
▸ MAPK1 P28482 1/20 0.37
▸ KMT2A Q03164 1/20 0.37
▸ ALDH1A1 P00352 5/20 0.37
▸ HTT P42858 1/20 0.37

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
SCHEMBL52424 0.89 KCNH2 (0.41) KCNH2CYP2C9CYP1A2CYP2D6CYP2C19
SCHEMBL63744 0.88 KCNH2 (0.45) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL64159 0.88 KCNH2 (0.43) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL51547 0.87 KCNH2 (0.43) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL418372 0.87 KCNH2 (0.47) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52470 0.86 KCNH2 (0.49) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL52503 0.86 KCNH2 (0.46) KCNH2CYP2C9CYP1A2CYP2D6CYP2C19
SCHEMBL52092 0.86 CYP2C9 (0.53) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL63407 0.85 CYP2C9 (0.46) KCNH2CYP2C9KCNE1CCR1KCNQ1
SCHEMBL63755 0.85 KCNH2 (0.42) KCNH2CYP2C9KCNE1CCR1KCNQ1

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 602/4885CYP1A2 681/4885

“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.