SCHEMBL2111022

SCHEMBL2111022

CC(C)(C)CC(=O)N1CCN(c2ccc3c(n2)OCCNC3)CC1

nearest known ligand 0.39

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
RET P07949 4/20 0.39
SMO Q99835 1/20 0.39
ADORA2A P29274 1/20 0.38
ME2 P23368 3/20 0.38
ME1 P48163 3/20 0.38
ME3 Q16798 3/20 0.38
HRH4 Q9H3N8 4/20 0.36
KDM4E B2RXH2 1/20 0.36
ALDH1A1 P00352 1/20 0.36
RECQL P46063 1/20 0.36
PANK3 Q9H999 3/20 0.36
GPR119 Q8TDV5 1/20 0.35
ALOX5AP P20292 1/20 0.35
HRH3 Q9Y5N1 3/20 0.35
GBA1 P04062 1/20 0.33

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
SCHEMBL2110262 0.85 MAP4K4 (0.42) KDM4EALDH1A1GBA1
SCHEMBL10200716 0.83 KDM4E (0.46) RETKDM4EGPR119
SCHEMBL2110167 0.83 MAP4K4 (0.48) ADORA2AALDH1A1GPR119
Hydrochloric Acid SCHEMBL2110822 0.82 KDM4E (0.45) RETKDM4EGPR119
SCHEMBL2111238 0.82 L3MBTL1 (0.39) SMOALDH1A1
SCHEMBL2111122 0.82 MAP4K4 (0.45) SMOKDM4EALDH1A1PANK3
SCHEMBL2111384 0.80 CKS1B (0.48) ALDH1A1GPR119
Trifluoroacetic Acid SCHEMBL2111857 0.80 HRH4 (0.45) HRH4KDM4EALDH1A1HRH3
SCHEMBL10200047 0.79 HTR3A (0.42) HRH4KDM4EALDH1A1HRH3
SCHEMBL2112056 0.79 DGAT1 (0.40) RETPANK3GPR119HRH3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150238506-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2015-08-27 US disclosed
US-20150238506-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2015-08-27 US disclosed
US-20150238506-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF TAKEDA PHARMACEUTICAL (JP) 2015-08-27 US disclosed
US-9079907-B2 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-07-14 US disclosed
US-9079907-B2 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-07-14 US disclosed
US-9079907-B2 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2015-07-14 US disclosed
EP-2018863-B9 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL (JP) 2015-02-18 EP disclosed
EP-2018863-B1 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL (JP) 2014-08-13 EP disclosed
EP-2742936-A1 Fused heterocyclic compound and use thereof Takeda Pharmaceutical Company Limited (JP) 2014-06-18 EP disclosed
EP-2727585-A1 In-vivo screening method Takeda Pharmaceutical Company Limited (JP) 2014-05-07 EP disclosed
US-20120165312-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF SHIRAI JUNYA (JP) 2012-06-28 US disclosed
US-20120165312-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF SHIRAI JUNYA (JP) 2012-06-28 US disclosed
US-20120165312-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF SHIRAI JUNYA (JP) 2012-06-28 US disclosed
US-8158617-B2 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-04-17 US disclosed
US-8158617-B2 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-04-17 US disclosed
US-8158617-B2 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2012-04-17 US disclosed
US-20090131402-A1 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED 2009-05-21 US disclosed
US-20090131402-A1 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED 2009-05-21 US disclosed
US-20090131402-A1 Fused heterocyclic compound and use thereof TAKEDA PHARMACEUTICAL COMPANY LIMITED 2009-05-21 US disclosed
EP-2018863-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF Takeda Pharmaceutical Company Limited (JP) 2009-01-28 EP 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 (3 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-20120165312-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF HTR2C, HTR3C, HTR3B RET 514/4885SMO 902/4885ADORA2A 32/4885
US-20090131402-A1 Fused heterocyclic compound and use thereof HTR2C, HTR3C, HTR3B RET 514/4885SMO 902/4885ADORA2A 32/4885
US-20150238506-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF HTR2C, HTR3C, HTR3B RET 514/4885SMO 902/4885ADORA2A 32/4885

“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.