SCHEMBL4331680

SCHEMBL4331680

Cc1cc(C(F)(F)F)cc[n+]1[O-]

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KIF11 P52732 4/20 0.34
TACR1 P25103 2/20 0.34
TSHR P16473 2/20 0.33
NFE2L2 Q16236 1/20 0.33
PDE4A P27815 1/20 0.33
MAPK1 P28482 1/20 0.33
FFAR1 O14842 1/20 0.32
CDK1 P06493 1/20 0.32
CCNB1 P14635 1/20 0.32
CCNA2 P20248 1/20 0.32
CDK2 P24941 1/20 0.32
CDK7 P50613 1/20 0.32
CCNH P51946 1/20 0.32
CCNA1 P78396 1/20 0.32
FFAR4 Q5NUL3 1/20 0.32
S1PR1 P21453 1/20 0.32
RAPGEF4 Q8WZA2 1/20 0.32
PDE2A O00408 1/20 0.32
MAPT P10636 1/20 0.32
PTPN5 P54829 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
SCHEMBL3188450 0.81 BCHE (0.40) TSHRALDH1A1
SCHEMBL14290950 0.80 KIF11 (0.42) KIF11S1PR1MAPTALDH1A1
SCHEMBL18544731 0.77 CES2 (0.35) KIF11TSHRNFE2L2MAPK1RAPGEF4
SCHEMBL17816206 0.76 KIF11 (0.37) KIF11TACR1TSHRMAPK1S1PR1
SCHEMBL9748509 0.76 GPR84 (0.38) TACR1PDE4A
SCHEMBL2145857 0.75 PDE2A (0.34) TSHRMAPK1S1PR1PDE2APTPN5
SCHEMBL19191095 0.75 TACR1 (0.34) KIF11TACR1TSHRMAPK1PDE2A
SCHEMBL2635687 0.73 TACR1 (0.42) TACR1MAPTALDH1A1
SCHEMBL9747522 0.73
SCHEMBL25415263 0.72 TSHR (0.31) TSHRMAPK1S1PR1

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 22 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9670192-B2 Substituted isoxazole derivatives BASF SE (DE) 2017-06-06 US disclosed
US-20170050942-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS INCYTE CORP (US) 2017-02-23 US disclosed
US-20170050942-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS INCYTE CORP (US) 2017-02-23 US disclosed
US-9462809-B2 Fungicidal pyrimidine compounds BASF SE (DE) 2016-10-11 US disclosed
US-20160096829-A1 Substituted Isoxazole Derivatives BASF SE (DE) 2016-04-07 US disclosed
US-20150373980-A1 FUNGICIDAL PYRIMIDINE COMPOUNDS BASF SE (DE) 2015-12-31 US disclosed
US-20150231114-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS PFIZER (US) 2015-08-20 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-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-20090286792-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS XUE CHU-BIAO 2009-11-19 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
US-7576089-B2 3-cycloalkylaminopyrrolidine derivatives as modulators of chemokine receptors INCYTE CORPORATION 2009-08-18 US disclosed
US-7576089-B2 3-cycloalkylaminopyrrolidine derivatives as modulators of chemokine receptors INCYTE CORPORATION 2009-08-18 US disclosed
EP-1696919-A4 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS INCYTE CORP (US) 2009-07-01 EP disclosed
EP-1696919-A2 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS Incyte Corporation (US) 2006-09-06 EP disclosed
US-20050192302-A1 3-Cycloalkylaminopyrrolidine derivatives as modulators of chemokine receptors PFIZER INC. 2005-09-01 US disclosed
WO-2005060665-A2 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS INCYTE CORPORATION (US) 2005-07-07 WO 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 (7 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 KIF11 4334/4885TACR1 47/4885TSHR 186/4885
US-20050192302-A1 3-Cycloalkylaminopyrrolidine derivatives as modulators of chemokine receptors CCR2, CCR5, CXCR3 KIF11 4389/4885TACR1 46/4885TSHR 182/4885
US-20150373980-A1 FUNGICIDAL PYRIMIDINE COMPOUNDS DPM1, DPYD, TYMP KIF11 3026/4885TACR1 2832/4885TSHR 4622/4885
US-20090286792-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS CCR2, CCR5, CXCR3 KIF11 4389/4885TACR1 46/4885TSHR 182/4885
US-20160096829-A1 Substituted Isoxazole Derivatives COX4I1, CYP4X1, TBXA2R KIF11 3846/4885TACR1 3084/4885TSHR 2095/4885
US-20150231114-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS CCR2, CCR5, CXCR3 KIF11 4349/4885TACR1 55/4885TSHR 162/4885
US-20170050942-A1 3-CYCLOALKYLAMINOPYRROLIDINE DERIVATIVES AS MODULATORS OF CHEMOKINE RECEPTORS CCR2, CCR5, CXCR3 KIF11 4389/4885TACR1 46/4885TSHR 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.