SCHEMBL13453086

SCHEMBL13453086

CCC[C@@H](NC1CCN(Cc2ccccc2)CC1)C(=O)OC

nearest known ligand 0.60

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.60
CYP2D6 P10635 2/20 0.57
CYP2C9 P11712 2/20 0.57
CYP3A4 P08684 1/20 0.56
CYP2C19 P33261 1/20 0.56
SIGMAR1 Q99720 7/20 0.52
MCHR1 Q99705 2/20 0.51
DPP7 Q9UHL4 1/20 0.51
MME P08473 1/20 0.51
DRD4 P21917 1/20 0.50
KDM4E B2RXH2 1/20 0.49
HSD17B10 Q99714 1/20 0.49

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
SCHEMBL13453085 0.91 CYP2D6 (0.62) TSHRCYP2D6CYP2C9CYP3A4CYP2C19
SCHEMBL13453082 0.84 KDM4E (0.50) TSHRSIGMAR1MCHR1KDM4E
SCHEMBL3243860 0.77 TSHR (0.76) TSHRCYP2D6CYP2C9CYP3A4CYP2C19
SCHEMBL3243863 0.77 TSHR (0.76) TSHRCYP2D6CYP2C9CYP3A4CYP2C19
SCHEMBL12852778 0.76 KDM4E (0.46) TSHRCYP2D6CYP2C9CYP3A4CYP2C19
SCHEMBL1205432 0.76 CHRM4 (0.52) CYP2D6CYP2C9SIGMAR1DPP7DRD4
SCHEMBL3960093 0.76 SIGMAR1 (0.56) CYP2D6CYP2C9CYP3A4CYP2C19SIGMAR1
SCHEMBL14264751 0.76 CYP2C19 (0.64) TSHRCYP2D6CYP2C9CYP2C19SIGMAR1
SCHEMBL23201807 0.74 GAA (0.61) TSHRCYP2D6CYP2C9CYP3A4CYP2C19
SCHEMBL10481422 0.74 GAA (0.61) TSHRCYP2D6CYP2C9CYP3A4CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9233950-B2 Co-crystals and salts of CCR3-inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2016-01-12 US disclosed
US-20150105371-A1 CO-CRYSTALS AND SALTS OF CCR3-INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-04-16 US disclosed
US-8742115-B2 Co-crystals and salts of CCR3-inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-06-03 US disclosed
US-20140135307-A1 CO-CRYSTALS AND SALTS OF CCR3-INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-05-15 US disclosed
US-20120264729-A1 CO-CRYSTALS AND SALTS OF CCR3-INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-10-18 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 (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-20120264729-A1 CO-CRYSTALS AND SALTS OF CCR3-INHIBITORS CCR3, CCR1, CCR4 TSHR 2075/4885CYP2D6 2085/4885CYP2C9 1025/4885
US-20140135307-A1 CO-CRYSTALS AND SALTS OF CCR3-INHIBITORS CCR3, CCR1, CCR4 TSHR 2075/4885CYP2D6 2085/4885CYP2C9 1025/4885
US-20150105371-A1 CO-CRYSTALS AND SALTS OF CCR3-INHIBITORS CCR3, CCR1, CCR4 TSHR 2075/4885CYP2D6 2085/4885CYP2C9 1025/4885

“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.