SCHEMBL4718550

SCHEMBL4718550

CC(C)(Cc1cnc2c(OCC(=O)O)cccn12)[N+](=O)[O-]

nearest known ligand 0.40

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
PLA2G1B P04054 17/20 0.40
ALDH1A1 P00352 1/20 0.37
HTT P42858 1/20 0.37
POLB P06746 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
GLA P06280 1/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
PLA2G2A P14555 1/20 0.35
PLA2G5 P39877 1/20 0.35
PLA2G2E Q9NZK7 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
SCHEMBL4714556 0.90 HTT (0.36) PLA2G1BALDH1A1HTT
SCHEMBL4718724 0.85 ATP4A (0.46) L3MBTL1
SCHEMBL5887923 0.83 GGPS1 (0.31) ALDH1A1HTT
SCHEMBL4717663 0.80 GGPS1 (0.37) ALDH1A1GLA
SCHEMBL4716769 0.79 FEN1 (0.36)
SCHEMBL4720761 0.78 ROCK2 (0.39) ALDH1A1SMN1; SMN2
SCHEMBL14290310 0.76 KDM4E (0.39) PLA2G1BHTTPLA2G2A
SCHEMBL14408927 0.73 DDB1 (0.38) PLA2G1BALDH1A1POLBL3MBTL1
SCHEMBL4717668 0.72 KDM4E (0.36) ALDH1A1POLBSMN1; SMN2
SCHEMBL4716835 0.71 GGPS1 (0.58)

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1448561-B1 BETA 3 ADRENERGIC AGONISTS LILLY CO ELI (US) 2008-02-20 EP disclosed
US-7265127-B2 β3 adrenergic agonists ELI LILLY AND COMPANY (US) 2007-09-04 US disclosed
US-7253181-B2 β3 adrenergic agonists ELI LILLY AND COMPANY (US) 2007-08-07 US disclosed
US-7241772-B2 β3 adrenergic agonists ELI LILLY AND COMPANY (US) 2007-07-10 US disclosed
US-7205407-B2 3-Substituted oxindole β3 agonists ELI LILLY AND COMPANY (US) 2007-04-17 US disclosed
US-7071208-B2 β3 Adrenergic agonists ELI LILLY AND COMPANY (US) 2006-07-04 US disclosed
US-20060142328-A1 BETA 3 ADRENERGIC AGONISTS JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2006-06-29 US disclosed
US-20060142329-A1 BETA 3 ADRENERGIC AGONISTS JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2006-06-29 US disclosed
US-20060142327-A1 BETA 3 ADRENERGIC AGONISTS JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2006-06-29 US disclosed
EP-1448560-B1 3-SUBSTITUTED OXINDOLE beta 3 AGONISTS LILLY CO ELI (US) 2005-06-15 EP disclosed
US-20050020618-A1 Beta 3 adrenergic agonists JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2005-01-27 US disclosed
US-20050020617-A1 3-substituted oxindole beta3 agonists JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2005-01-27 US disclosed
EP-1448561-A1 BETA 3 ADRENERGIC AGONISTS ELI LILLY AND COMPANY (US) 2004-08-25 EP disclosed
EP-1448560-A1 3-SUBSTITUTED OXINDOLE $g(b)3 AGONISTS ELI LILLY AND COMPANY (US) 2004-08-25 EP disclosed
WO-2003044017-A1 BETA 3 ADRENERGIC AGONISTS ELI LILLY AND COMPANY (US) 2003-05-30 WO disclosed
WO-2003044016-A1 3-SUBSTITUTED OXINDOLE β3 AGONISTS ELI LILLY AND COMPANY (US) 2003-05-30 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 (5 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-20060142329-A1 BETA 3 ADRENERGIC AGONISTS ADRB3, ADRB1, ADRB2 PLA2G1B 2690/4885ALDH1A1 354/4885HTT 4333/4885
US-20050020618-A1 Beta 3 adrenergic agonists ADRB3, ADRB1, ADRB2 PLA2G1B 2690/4885ALDH1A1 354/4885HTT 4333/4885
US-20050020617-A1 3-substituted oxindole beta3 agonists ADRB3, ADRB2, ADRA2C PLA2G1B 2235/4885ALDH1A1 1246/4885HTT 4138/4885
US-20060142328-A1 BETA 3 ADRENERGIC AGONISTS ADRB3, ADRB1, ADRB2 PLA2G1B 2690/4885ALDH1A1 354/4885HTT 4333/4885
US-20060142327-A1 BETA 3 ADRENERGIC AGONISTS ADRB3, ADRB1, ADRB2 PLA2G1B 2584/4885ALDH1A1 226/4885HTT 4449/4885

“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.