SCHEMBL4717668

SCHEMBL4717668

CC(C)(Cc1cnc2c(-c3cccs3)cccn12)[N+](=O)[O-]

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 2/20 0.36
ALDH1A1 P00352 2/20 0.36
POLB P06746 1/20 0.36
HSD17B10 Q99714 1/20 0.36
FEN1 P39748 2/20 0.33
BAZ2B Q9UIF8 1/20 0.33
BAZ2A Q9UIF9 1/20 0.33
MEN1 O00255 2/20 0.32
NPC1 O15118 2/20 0.32
RAB9A P51151 2/20 0.32
KMT2A Q03164 2/20 0.32
RXFP1 Q9HBX9 1/20 0.32
MAPT P10636 1/20 0.32
HPGD P15428 1/20 0.32
MAPK1 P28482 1/20 0.32
CA12 O43570 1/20 0.32
CA9 Q16790 1/20 0.32
CYP11B1 P15538 1/20 0.31
CYP11B2 P19099 1/20 0.31
CYP17A1 P05093 1/20 0.31

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
SCHEMBL14408924 0.86 KDM4E (0.40) KDM4EALDH1A1POLBHSD17B10FEN1
SCHEMBL4715662 0.82 NPC1 (0.41) KDM4EALDH1A1FEN1MEN1NPC1
SCHEMBL4716769 0.79 FEN1 (0.36) FEN1GGPS1FDPSGRM2
SCHEMBL4717663 0.78 GGPS1 (0.37) KDM4EALDH1A1FEN1GGPS1FDPS
SCHEMBL4717169 0.74 ABCC8 (0.36) KDM4EALDH1A1FEN1GRM2
SCHEMBL4718724 0.72 ATP4A (0.46) MEN1KMT2AMAPTMAPK1GRM2
SCHEMBL4716835 0.71 GGPS1 (0.58) NPC1RAB9AMAPTGGPS1FDPS
SCHEMBL4714556 0.71 HTT (0.36) KDM4EALDH1A1KMT2AMAPTGGPS1
SCHEMBL4720761 0.68 ROCK2 (0.39) ALDH1A1MEN1NPC1RAB9AKMT2A
SCHEMBL14290309 0.67 NPC1 (0.47) KDM4EALDH1A1FEN1MEN1NPC1

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-1448560-A1 3-SUBSTITUTED OXINDOLE $g(b)3 AGONISTS ELI LILLY AND COMPANY (US) 2004-08-25 EP disclosed
EP-1448561-A1 BETA 3 ADRENERGIC 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 KDM4E 4235/4885ALDH1A1 354/4885POLB 3257/4885
US-20050020618-A1 Beta 3 adrenergic agonists ADRB3, ADRB1, ADRB2 KDM4E 4235/4885ALDH1A1 354/4885POLB 3257/4885
US-20050020617-A1 3-substituted oxindole beta3 agonists ADRB3, ADRB2, ADRA2C KDM4E 4397/4885ALDH1A1 1246/4885POLB 4378/4885
US-20060142328-A1 BETA 3 ADRENERGIC AGONISTS ADRB3, ADRB1, ADRB2 KDM4E 4235/4885ALDH1A1 354/4885POLB 3257/4885
US-20060142327-A1 BETA 3 ADRENERGIC AGONISTS ADRB3, ADRB1, ADRB2 KDM4E 4221/4885ALDH1A1 226/4885POLB 3495/4885

“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.