SCHEMBL1781085

SCHEMBL1781085

COC(=O)CC(=O)CC(C)CC(C)=O

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
MGAM O43451 1/20 0.50
GAA P10253 1/20 0.50
SI P14410 1/20 0.50
MGAM2 Q2M2H8 1/20 0.50
ALDH1A1 P00352 2/20 0.41
TDP1 Q9NUW8 1/20 0.41
TSHR P16473 4/20 0.37
HSD17B10 Q99714 1/20 0.34
KDM4E B2RXH2 1/20 0.32
LMNA P02545 1/20 0.32
CA12 O43570 1/20 0.30
CA7 P43166 1/20 0.30
CA9 Q16790 1/20 0.30
CA14 Q9ULX7 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
SCHEMBL14532417 0.85 MGAM (0.50) MGAMGAASIMGAM2ALDH1A1
SCHEMBL12158758 0.85 MGAM (0.50) MGAMGAASIMGAM2ALDH1A1
SCHEMBL529207 0.78 MGAM (0.46) MGAMGAASIMGAM2ALDH1A1
SCHEMBL2612027 0.76 ALDH1A1 (0.65) MGAMGAASIMGAM2ALDH1A1
SCHEMBL9820121 0.76 MGAM (0.37) MGAMGAASIMGAM2TSHR
SCHEMBL23391807 0.76 MGAM (0.44) MGAMGAASIMGAM2ALDH1A1
SCHEMBL28152248 0.75 MGAM (0.62) MGAMGAASIMGAM2ALDH1A1
SCHEMBL27210232 0.75 TSHR (0.48) MGAMGAASIMGAM2ALDH1A1
SCHEMBL19674985 0.75 ALDH1A1 (0.50) ALDH1A1TDP1KDM4ELMNA
SCHEMBL9819138 0.75 BLM (0.44) MGAMGAASIMGAM2TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8507559-B2 Cyclohexenyl modulators of chemokine receptor activity BRISTOL-MYERS SQUIBB COMPANY (US) 2013-08-13 US disclosed
EP-2318352-B1 CYCLOHEXENYL COMPOUNDS AS MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL MYERS SQUIBB CO (US) 2012-12-19 EP disclosed
US-20110118354-A1 CYCLOHEXENYL MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY 2011-05-19 US disclosed
EP-2318352-A2 CYCLOHEXENYL MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY Bristol-Myers Squibb Company (US) 2011-05-11 EP disclosed
WO-2010009068-A2 CYCLOHEXENYL MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY BRISTOL-MYERS SQUIBB COMPANY (US) 2010-01-21 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-20110118354-A1 CYCLOHEXENYL MODULATORS OF CHEMOKINE RECEPTOR ACTIVITY CCR1, CCR2, CCR3 MGAM 3605/4885GAA 4220/4885SI 3252/4885

“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.