SCHEMBL13627005

SCHEMBL13627005

C=C(C)[C@@H]1C[C@@H](OCCCC)CN1C(=O)OCc1ccccc1

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.46
CYP3A4 P08684 1/20 0.46
TSHR P16473 1/20 0.46
MAPK1 P28482 1/20 0.46
TDP1 Q9NUW8 1/20 0.46
L3MBTL1 Q9Y468 1/20 0.46
TMEM97 Q5BJF2 3/20 0.42
SIGMAR1 Q99720 3/20 0.42
POLB P06746 1/20 0.42
ELANE P08246 1/20 0.42
PRCP P42785 1/20 0.42
HTR2C P28335 1/20 0.41
AGTR2 P50052 2/20 0.40
KDM4E B2RXH2 1/20 0.40
LMNA P02545 1/20 0.40

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
SCHEMBL27652358 0.89 HTR2C (0.46) ALDH1A1POLBHTR2CAGTR2
SCHEMBL13613077 0.89 HTR2C (0.46) ALDH1A1POLBHTR2CAGTR2
SCHEMBL13758532 0.88 ALDH1A1 (0.46) ALDH1A1CYP3A4TSHRMAPK1TDP1
SCHEMBL6936885 0.84 AGTR2 (0.46) TMEM97SIGMAR1POLBHTR2CAGTR2
SCHEMBL12849519 0.84 AGTR2 (0.46) TMEM97SIGMAR1POLBHTR2CAGTR2
SCHEMBL6017192 0.82 TSHR (0.52) ALDH1A1CYP3A4TSHRMAPK1TDP1
SCHEMBL16990199 0.82 TSHR (0.51) ALDH1A1CYP3A4TSHRMAPK1TDP1
SCHEMBL13627265 0.81 TSHR (0.46) ALDH1A1CYP3A4TSHRMAPK1TDP1
SCHEMBL15417732 0.81 ABCB1 (0.48) ALDH1A1CYP3A4TSHRMAPK1TDP1
SCHEMBL6944388 0.80 POLB (0.49) CYP3A4TSHRL3MBTL1TMEM97SIGMAR1

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-20170050942-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS INCYTE CORP (US) 2017-02-23 US disclosed
US-20150231114-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS PFIZER (US) 2015-08-20 US disclosed
US-20140155377-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS INCYTE CORPORATION (US) 2014-06-05 US disclosed
US-20090286792-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS XUE CHU-BIAO 2009-11-19 US disclosed
US-7576089-B2 3-cycloalkylaminopyrrolidine derivatives as modulators of chemokine receptors INCYTE CORPORATION 2009-08-18 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 (4 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-20140155377-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS CCR2, CCR5, CXCR3 ALDH1A1 3262/4885CYP3A4 2607/4885TSHR 186/4885
US-20090286792-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS CCR2, CCR5, CXCR3 ALDH1A1 3562/4885CYP3A4 2581/4885TSHR 182/4885
US-20150231114-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS CCR2, CCR5, CXCR3 ALDH1A1 3549/4885CYP3A4 2490/4885TSHR 162/4885
US-20170050942-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS CCR2, CCR5, CXCR3 ALDH1A1 3562/4885CYP3A4 2581/4885TSHR 182/4885

“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.