SCHEMBL3406116

SCHEMBL3406116

CC(C)C(CC(=O)O)c1c[nH]c2ccccc12

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 3/20 0.57
MAPT P10636 2/20 0.57
MEN1 O00255 2/20 0.57
PKM P14618 1/20 0.57
GPR84 Q9NQS5 3/20 0.55
FFAR1 O14842 2/20 0.55
MGAM O43451 9/20 0.53
GAA P10253 9/20 0.53
SI P14410 9/20 0.53
MGAM2 Q2M2H8 9/20 0.53
HTR2A P28223 1/20 0.51
HTR2C P28335 1/20 0.51
HTR2B P41595 1/20 0.51
KDM4E B2RXH2 1/20 0.50
APAF1 O14727 1/20 0.50
POLB P06746 1/20 0.50
RECQL P46063 1/20 0.50
L3MBTL1 Q9Y468 1/20 0.50
NOD2 Q9HC29 1/20 0.47
HDAC3 O15379 1/20 0.46

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
SCHEMBL6982959 0.85 HTR2A (0.62) KMT2AMAPTMEN1PKMGPR84
SCHEMBL3656418 0.85 HTR2A (0.62) KMT2AMAPTMEN1PKMGPR84
SCHEMBL29611986 0.85 HTR2A (0.62) KMT2AMAPTMEN1PKMGPR84
SCHEMBL6986747 0.85 HTR2A (0.62) KMT2AMAPTMEN1PKMGPR84
SCHEMBL29272698 0.84 HTR2A (0.60) KMT2AMAPTMEN1PKMGPR84
SCHEMBL29272526 0.84 HTR2A (0.60) KMT2AMAPTMEN1PKMGPR84
Ammonia Solution, Strong SCHEMBL11124638 0.84 HTR2A (0.60) KMT2AMAPTMEN1PKMGPR84
SCHEMBL29272546 0.84 HTR2A (0.60) KMT2AMAPTMEN1PKMGPR84
SCHEMBL27975035 0.84 HTR2A (0.60) KMT2AMAPTMEN1PKMGPR84
SCHEMBL6835648 0.82 MAPT (0.76) KMT2AMAPTMEN1PKMGPR84

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9206156-B2 Substituted indole derivatives Grünenthal GmbH (DE) 2015-12-08 US disclosed
US-9206156-B2 Substituted indole derivatives Grünenthal GmbH (DE) 2015-12-08 US disclosed
US-9206156-B2 Substituted indole derivatives Grünenthal GmbH (DE) 2015-12-08 US disclosed
CN-102015683-B The indole derivatives replaced GRUNENTHAL GMBH (DE) 2015-08-05 CN disclosed
EP-2254883-B1 SUBSTITUTED INDOLE DERIVATIVES GRUENENTHAL GMBH (DE) 2014-11-26 EP disclosed
US-20130116283-A1 Substituted indole derivatives Grünenthal GmbH (DE) 2013-05-09 US disclosed
US-20130116283-A1 Substituted indole derivatives Grünenthal GmbH (DE) 2013-05-09 US disclosed
US-20130116283-A1 Substituted indole derivatives Grünenthal GmbH (DE) 2013-05-09 US disclosed
CN-102015683-A Substituted indole derivatives GRUENENTHAL GMBH 2011-04-13 CN disclosed
EP-2254883-A1 SUBSTITUTED INDOLE DERIVATIVES Grünenthal GmbH (DE) 2010-12-01 EP disclosed
WO-2009103552-A1 SUBSTITUTED INDOLE DERIVATIVES Grünenthal GmbH (DE) 2009-08-27 WO disclosed
US-20090215828-A1 Substituted indole derivatives GRUNENTHAL GMBH (DE) 2009-08-27 US disclosed
US-20090215828-A1 Substituted indole derivatives GRUNENTHAL GMBH (DE) 2009-08-27 US disclosed
US-20090215828-A1 Substituted indole derivatives GRUNENTHAL GMBH (DE) 2009-08-27 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 (2 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-20090215828-A1 Substituted indole derivatives IDO1, IDO2, TPH1 KMT2A 2203/4885MAPT 514/4885MEN1 3427/4885
US-20130116283-A1 Substituted indole derivatives IDO1, IDO2, TPH1 KMT2A 2203/4885MAPT 514/4885MEN1 3427/4885

“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.