SCHEMBL2110108

SCHEMBL2110108

CC1(C)CCCN(c2ccc3c(n2)OCCN(C(=O)O)C3)C1

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CHRM4 P08173 3/20 0.39
CHRM2 P08172 1/20 0.37
CHRM5 P08912 1/20 0.37
CHRM1 P11229 1/20 0.37
CHRM3 P20309 1/20 0.37
ADORA2A P29274 1/20 0.34
ADORA1 P30542 1/20 0.34
HPGD P15428 2/20 0.32
HSD17B10 Q99714 2/20 0.32
ALDH1A1 P00352 1/20 0.32
GRM5 P41594 1/20 0.32
RIPK1 Q13546 9/20 0.32
PIK3CA P42336 1/20 0.32
CYP2C19 P33261 2/20 0.31
CYP1A2 P05177 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C9 P11712 1/20 0.31
TSHR P16473 1/20 0.31
MAPK1 P28482 1/20 0.31
HDAC4 P56524 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
SCHEMBL2110387 0.85 KDM4E (0.40) HPGDHSD17B10ALDH1A1RIPK1PIK3CA
SCHEMBL2111127 0.80 ALDH1A1 (0.44) HPGDHSD17B10ALDH1A1PIK3CACYP2C19
SCHEMBL2112507 0.78 ALDH1A1 (0.32) HPGDHSD17B10ALDH1A1RIPK1PIK3CA
SCHEMBL10200516 0.76 CHRM4 (0.37) CHRM4CHRM2CHRM5CHRM1CHRM3
Hydrochloric Acid SCHEMBL2111855 0.76 CHRM4 (0.36) CHRM4CHRM2CHRM5CHRM1CHRM3
SCHEMBL2111759 0.72 ABHD6 (0.40) HPGDRIPK1PIK3CACYP2D6
SCHEMBL2112119 0.70 MEN1 (0.51) CHRM4CHRM5CYP2C19
SCHEMBL2904010 0.69 GRM5 (0.44) HPGDALDH1A1GRM5RIPK1TSHR
SCHEMBL2110258 0.68 RIPK1 (0.33) ALDH1A1RIPK1
SCHEMBL2110090 0.66 MAPK1 (0.44) ALDH1A1PIK3CAMAPK1

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 10 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-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-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
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 CHRM4 281/4885CHRM2 356/4885CHRM5 246/4885
US-20090131402-A1 Fused heterocyclic compound and use thereof HTR2C, HTR3C, HTR3B CHRM4 281/4885CHRM2 356/4885CHRM5 246/4885
US-20150238506-A1 FUSED HETEROCYCLIC COMPOUND AND USE THEREOF HTR2C, HTR3C, HTR3B CHRM4 281/4885CHRM2 356/4885CHRM5 246/4885

“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.