SCHEMBL2113208

SCHEMBL2113208

c1ccc(CN2CCOc3c(ccnc3N3CCNCC3)C2)cc1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HTR6 P50406 7/20 0.50
SIGMAR1 Q99720 1/20 0.45
BRS3 P32247 1/20 0.42
HTR2C P28335 2/20 0.41
PTGER2 P43116 1/20 0.41
CYP1A2 P05177 1/20 0.41
TAAR1 Q96RJ0 1/20 0.41
HTR3E A5X5Y0 1/20 0.39
HTR3B O95264 1/20 0.39
HTR1A P08908 1/20 0.39
HTR3A P46098 1/20 0.39
HTR3D Q70Z44 1/20 0.39
HTR3C Q8WXA8 1/20 0.39
HSD11B1 P28845 1/20 0.39

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
Hydrochloric Acid SCHEMBL2109178 0.99 HTR6 (0.49) HTR6SIGMAR1BRS3HTR2CPTGER2
SCHEMBL2110623 0.80 CYP1A2 (0.47) SIGMAR1PTGER2CYP1A2
SCHEMBL2111970 0.78 ACHE (0.49)
SCHEMBL322004 0.75 HTR2C (0.49) SIGMAR1HTR2C
SCHEMBL10199939 0.74 SIGMAR1 (0.46) HTR6SIGMAR1BRS3HTR2CCYP1A2
Hydrochloric Acid SCHEMBL2111887 0.73 SIGMAR1 (0.45) HTR6SIGMAR1BRS3HTR2CCYP1A2
SCHEMBL10200044 0.71 SIGMAR1 (0.42) HTR6SIGMAR1BRS3HTR2CCYP1A2
Hydrochloric Acid SCHEMBL2111853 0.70 SIGMAR1 (0.41) HTR6SIGMAR1BRS3HTR2CCYP1A2
SCHEMBL2111860 0.70 PTGER2 (0.45) SIGMAR1PTGER2CYP1A2HTR3EHTR3B
SCHEMBL3277734 0.70 CYP1A2 (0.49) SIGMAR1PTGER2CYP1A2

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 17 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-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-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 HTR6 16/4885SIGMAR1 354/4885BRS3 191/4885
US-20090131402-A1 Fused heterocyclic compound and use thereof HTR2C, HTR3C, HTR3B HTR6 16/4885SIGMAR1 354/4885BRS3 191/4885
US-20150238506-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF HTR2C, HTR3C, HTR3B HTR6 16/4885SIGMAR1 354/4885BRS3 191/4885

“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.