SCHEMBL9888403

SCHEMBL9888403

C=CCCC(O)(c1ccccc1)c1ccccc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ SMN1; SMN2 Q16637 1/20 0.48
▸ CHRM3 P20309 12/20 0.44
▸ CHRM4 P08173 11/20 0.44
▸ CHRM2 P08172 10/20 0.44
▸ CHRM5 P08912 10/20 0.44
▸ CHRM1 P11229 10/20 0.44
▸ CYP2D6 P10635 3/20 0.44
▸ HTR1A P08908 2/20 0.44
▸ OPRM1 P35372 2/20 0.44
▸ KCNH2 Q12809 2/20 0.44
▸ LMNA P02545 2/20 0.44
▸ ALDH1A1 P00352 1/20 0.44
▸ TSHR P16473 1/20 0.44
▸ SIGMAR1 Q99720 2/20 0.43
▸ KDM4E B2RXH2 2/20 0.42
▸ DRD2 P14416 1/20 0.42
▸ DRD1 P21728 1/20 0.42
▸ HTR2A P28223 1/20 0.42
▸ DRD3 P35462 1/20 0.42
▸ SCN1A P35498 1/20 0.42

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
SCHEMBL8837045 0.85 SIGMAR1 (0.50) SMN1; SMN2CHRM3CHRM4CHRM2CHRM5
SCHEMBL19419845 0.83 CYP1A2 (0.47) SMN1; SMN2CHRM3CHRM4CHRM2CHRM5
SCHEMBL1974668 0.83 KIF11 (0.48) SMN1; SMN2CYP2D6KCNH2ALDH1A1TSHR
SCHEMBL16685240 0.82 ESR1 (0.39) LMNAALDH1A1TSHRBCL2
SCHEMBL27495429 0.80 HTT (0.43) SMN1; SMN2LMNAALDH1A1TSHRKDM4E
SCHEMBL28831712 0.80 ALDH1A1 (0.42) SMN1; SMN2LMNAALDH1A1TSHRKDM4E
SCHEMBL560935 0.79 SMN1; SMN2 (0.61) SMN1; SMN2CHRM3CHRM4CHRM2CHRM5
SCHEMBL1035978 0.79 ALDH1A1 (0.53) SMN1; SMN2LMNAALDH1A1TSHRKDM4E
SCHEMBL1985443 0.78 ALDH1A1 (0.57) SMN1; SMN2CHRM3CHRM4CHRM2CHRM5
SCHEMBL30778224 0.78 ALOX5 (0.44) SMN1; SMN2ALDH1A1TSHRCYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140306153-A1 LITHIUM-POROUS METAL OXIDE COMPOSITIONS AND LITHIUM REAGENT-POROUS METAL COMPOSITIONS SIGNA CHEMISTRY, INC. (US) 2014-10-16 — — US disclosed
US-20140306153-A1 LITHIUM-POROUS METAL OXIDE COMPOSITIONS AND LITHIUM REAGENT-POROUS METAL COMPOSITIONS SIGNA CHEMISTRY, INC. (US) 2014-10-16 — — US disclosed
US-20120235084-A1 LITHIUM-POROUS METAL OXIDE COMPOSITIONS AND LITHIUM REAGENT-POROUS METAL COMPOSITIONS SIGNA CHEMISTRY, INC. (US) 2012-09-20 — — US disclosed
US-20120235084-A1 LITHIUM-POROUS METAL OXIDE COMPOSITIONS AND LITHIUM REAGENT-POROUS METAL COMPOSITIONS SIGNA CHEMISTRY, INC. (US) 2012-09-20 — — US disclosed
US-8197707-B2 Lithium-porous metal oxide compositions and lithium reagent-porous metal compositions SIGNA CHEMISTRY LLC (US) 2012-06-12 — — US disclosed
US-8197707-B2 Lithium-porous metal oxide compositions and lithium reagent-porous metal compositions SIGNA CHEMISTRY LLC (US) 2012-06-12 — — US disclosed
US-8197707-B2 Lithium-porous metal oxide compositions and lithium reagent-porous metal compositions SIGNA CHEMISTRY LLC (US) 2012-06-12 — — US disclosed
US-20080111104-A1 mixing liquid lithium metal with a porous metal oxide in an inert atmosphere under exothermic conditions sufficient to absorb the liquid lithium metal into the porous metal oxide pores, reacting lithium-metal oxide with a alkyl halide to form alkyllithium-metal oxide reagent used in various reactions SIGNA CHEMISTRY, LLC (US) 2008-05-15 — — US disclosed
US-20080111104-A1 mixing liquid lithium metal with a porous metal oxide in an inert atmosphere under exothermic conditions sufficient to absorb the liquid lithium metal into the porous metal oxide pores, reacting lithium-metal oxide with a alkyl halide to form alkyllithium-metal oxide reagent used in various reactions SIGNA CHEMISTRY, LLC (US) 2008-05-15 — — US disclosed
WO-2008031101-A2 LITHIUM-POROUS METAL OXIDE COMPOSITIONS AND LITHIUM REAGENT-POROUS METAL COMPOSITIONS SIGNA CHEMISTRY, LLC (US) 2008-03-13 — — 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-20140306153-A1 LITHIUM-POROUS METAL OXIDE COMPOSITIONS AND LITHIUM REAGENT-POROUS METAL COMPOSITIONS NR1I2, SLCO2B1, NR1I3 SMN1; SMN2 4859/4885CHRM3 2200/4885CHRM4 3223/4885

“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.

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