SCHEMBL3315899

SCHEMBL3315899

O=C(OCCN(CCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)CCOC(=O)[C@H]1CCCC[C@]1(O)C(=O)c1ccccc1)C1CCCCC1(O)C(=O)c1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 3/20 0.44
PRCP P42785 2/20 0.44
ALDH1A1 P00352 5/20 0.43
POLB P06746 1/20 0.43
CHRM2 P08172 7/20 0.41
CHRM1 P11229 7/20 0.41
CHRM3 P20309 4/20 0.41
CHRM4 P08173 3/20 0.41
LMNA P02545 5/20 0.39
CYP3A4 P08684 4/20 0.39
CYP1A2 P05177 3/20 0.39
CYP2D6 P10635 3/20 0.39
TSHR P16473 3/20 0.39
DRD1 P21728 2/20 0.39
DRD3 P35462 2/20 0.39
KCNH2 Q12809 2/20 0.39
HTR1A P08908 1/20 0.39
ADRA2A P08913 1/20 0.39
SLC6A2 P23975 1/20 0.39
ADRA1A P35348 1/20 0.39

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
SCHEMBL3318441 0.91 ATM (0.37) SIGMAR1PRCPALDH1A1POLBCHRM2
SCHEMBL3318444 0.91 ATM (0.37) SIGMAR1PRCPALDH1A1POLBCHRM2
SCHEMBL3314570 0.89 TDP1 (0.42) SIGMAR1ALDH1A1TDP1SCN1ASCN2A
SCHEMBL3314576 0.89 TDP1 (0.42) SIGMAR1ALDH1A1TDP1SCN1ASCN2A
SCHEMBL3314537 0.88 TDP1 (0.41) SIGMAR1ALDH1A1TDP1SCN1ASCN2A
SCHEMBL3314533 0.88 TDP1 (0.41) SIGMAR1ALDH1A1TDP1SCN1ASCN2A
SCHEMBL13397997 0.87 SCN1A (0.35) SIGMAR1PRCPPOLBLMNAOPRM1
SCHEMBL3314379 0.85 TDP1 (0.38) SIGMAR1ALDH1A1TDP1SCN1ASCN2A
SCHEMBL3314415 0.84 ALDH1A1 (0.40) ALDH1A1CYP3A4CYP1A2CYP2D6TSHR
SCHEMBL3317052 0.84 PPARG (0.44) ALDH1A1CHRM2CHRM1CHRM3LMNA

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
US-9199934-B2 Alpha-hydroxyketones BASF SE (DE) 2015-12-01 US disclosed
EP-2129659-B1 ALPHA-HYDROXYKETONES BASF SE (DE) 2013-05-29 EP disclosed
US-20100104979-A1 ALPHA-HYDROXYKETONES IGM GROUP B.V. (NL) 2010-04-29 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-20100104979-A1 ALPHA-HYDROXYKETONES C9, C1R, CBR3 SIGMAR1 108/4885PRCP 1824/4885ALDH1A1 734/4885

“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.