SCHEMBL52054

SCHEMBL52054

CC1(C)[C@@H](CO)CC[C@@]1(C)CN(C#N)C(=O)OCc1ccccc1

nearest known ligand 0.38

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CTSL P07711 8/20 0.38
CTSB P07858 8/20 0.38
CTSS P25774 7/20 0.38
CTSK P43235 7/20 0.38
SIGMAR1 Q99720 1/20 0.37
CHRM2 P08172 1/20 0.37
CHRM5 P08912 1/20 0.37
CHRM1 P11229 1/20 0.37
CHRM3 P20309 1/20 0.37
RORC P51449 3/20 0.36
ENPP2 Q13822 1/20 0.35
NR1H2 P55055 1/20 0.35
NR1H3 Q13133 1/20 0.35
ALDH1A1 P00352 2/20 0.35
KDM4E B2RXH2 1/20 0.35
MEN1 O00255 1/20 0.35
MAPT P10636 1/20 0.35
KMT2A Q03164 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35

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
SCHEMBL52055 0.71 CTSS (0.46) CTSLCTSBCTSSCTSKALDH1A1
SCHEMBL1117743 0.70 CTSL (0.39) CTSLCTSBCTSSCTSKSIGMAR1
SCHEMBL5672448 0.66 CCR6 (0.49) SIGMAR1CHRM2CHRM5CHRM1CHRM3
SCHEMBL854095 0.66 CTSL (0.53) CTSLCTSBCTSSCTSKSIGMAR1
SCHEMBL9900857 0.65 CTSL (0.39) CTSLCTSBCTSSCTSKSIGMAR1
SCHEMBL11110649 0.64 ALDH1A1 (0.50) CTSLCTSBCTSSCTSKALDH1A1
SCHEMBL8727723 0.63 ALOX5 (0.53) CTSLCTSBCTSSCTSKALDH1A1
SCHEMBL18765832 0.63 ALDH1A1 (0.49) SIGMAR1RORCALDH1A1MAPTKMT2A
SCHEMBL633907 0.63 SIGMAR1 (0.54) SIGMAR1CHRM2CHRM5CHRM1CHRM3
SCHEMBL633302 0.63 SIGMAR1 (0.54) SIGMAR1CHRM2CHRM5CHRM1CHRM3

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 3 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-20090253677-A1 HIV Integrase Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2009-10-08 US 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 CTSL 3453/4885CTSB 2999/4885CTSS 3030/4885

“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.