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SCHEMBL52548

SCHEMBL52548

CN1CCN(c2cccc(CNC(=O)c3nc4n(c(=O)c3O)CC3CCC4(NC(=O)C(=O)N(C)C)CC3)c2)CC1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP2C9 P11712 1/20 0.39
▸ MAPK14 Q16539 1/20 0.36
▸ KCNH2 Q12809 1/20 0.35
▸ SIRT6 Q8N6T7 1/20 0.34
▸ CCNA2 P20248 2/20 0.33
▸ CDK2 P24941 2/20 0.33
▸ CCNA1 P78396 2/20 0.33
▸ AURKA O14965 1/20 0.33
▸ MMP13 P45452 3/20 0.33
▸ KMT2A Q03164 2/20 0.33
▸ CTSL P07711 1/20 0.32
▸ CTSS P25774 1/20 0.32
▸ CTSK P43235 1/20 0.32
▸ HSP90AA1 P07900 1/20 0.32
▸ HSP90AB1 P08238 1/20 0.32
▸ CALCA P06881 1/20 0.32
▸ HRH4 Q9H3N8 1/20 0.32
▸ CASP3 P42574 1/20 0.32
▸ CASP7 P55210 1/20 0.32
▸ ROCK2 O75116 1/20 0.32

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
SCHEMBL52389 0.89 CYP2C9 (0.39) CYP2C9KCNH2CALCA
SCHEMBL62751 0.87 CYP2C9 (0.47) CYP2C9KCNH2KMT2ACALCAROCK2
SCHEMBL63541 0.87 CYP2C9 (0.40) CYP2C9KCNH2KMT2AROCK2MEN1
SCHEMBL52993 0.87 CYP2C9 (0.38) CYP2C9KCNH2ROCK2
SCHEMBL53142 0.87 CYP2C9 (0.45) CYP2C9KCNH2KMT2ACALCAMEN1
SCHEMBL63590 0.86 LIPG (0.42) CYP2C9KCNH2CALCA
SCHEMBL64287 0.86 KMT2A (0.42) CYP2C9MMP13KMT2AMEN1
SCHEMBL64597 0.84 CYP2C9 (0.47) CYP2C9KCNH2MMP3
SCHEMBL13691823 0.83 ABCB1 (0.41) CYP2C9MAPK14MMP13ROCK2ROCK1
SCHEMBL63517 0.83 CYP2C9 (0.42) CYP2C9KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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 CYP2C9 602/4885MAPK14 1807/4885KCNH2 3969/4885

“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.