SCHEMBL114490

SCHEMBL114490

COc1cc(C(C)C)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1

nearest known ligand 0.88

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR1A P08908 4/20 0.74
DRD2 P14416 4/20 0.74
HTR2A P28223 4/20 0.74
HRH3 Q9Y5N1 3/20 0.74
ABCB11 O95342 1/20 0.74
CHRM2 P08172 1/20 0.74
ADRA2A P08913 1/20 0.74
CHRM1 P11229 1/20 0.74
ADRA2B P18089 1/20 0.74
ADRA2C P18825 1/20 0.74
DRD1 P21728 1/20 0.74
DRD4 P21917 1/20 0.74
ACHE P22303 1/20 0.74
SLC6A2 P23975 1/20 0.74
HTR2C P28335 1/20 0.74
SLC6A4 P31645 1/20 0.74
CCKBR P32239 1/20 0.74
ADRA1A P35348 1/20 0.74
HRH1 P35367 1/20 0.74
OPRM1 P35372 1/20 0.74

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
SCHEMBL30620874 0.93 HTR1A (0.74) HTR1ADRD2HTR2AHRH3ABCB11
SCHEMBL1566323 0.93 HTR1A (0.74) HTR1ADRD2HTR2AHRH3ABCB11
SCHEMBL1566550 0.93 HTR1A (0.74) HTR1ADRD2HTR2AHRH3ABCB11
SCHEMBL140810 0.93 HTR1A (0.74) HTR1ADRD2HTR2AHRH3ABCB11
SCHEMBL6025000 0.91 HTR1A (0.69) HTR1ADRD2HTR2AHRH3ABCB11
SCHEMBL16027132 0.91 HTR1A (0.71) HTR1ADRD2HTR2AHRH3ABCB11
SCHEMBL10006696 0.91 HTR1A (0.76) HTR1ADRD2HTR2AHRH3ABCB11
Hydrochloric Acid SCHEMBL1545222 0.90 HTR1A (0.68) HTR1ADRD2HTR2AHRH3ABCB11
SCHEMBL8825541 0.90 HTR1A (0.69) HTR1ADRD2HTR2AHRH3ABCB11
SCHEMBL27462376 0.90 HTR1A (0.76) HTR1ADRD2HTR2AHRH3ABCB11

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180002757-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS INC (US) 2018-01-04 US disclosed
US-20180002759-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS INC (US) 2018-01-04 US disclosed
US-20180002758-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS INC (US) 2018-01-04 US disclosed
US-20180002756-A1 METHOD OF TREATMENT BASED ON POLYMORPHISMS OF THE KCNQ1 GENE VANDA PHARMACEUTICALS INC. 2018-01-04 US disclosed
US-20150368718-A1 METHOD OF TREATMENT BASED ON POLYMORPHISMS OF THE KCNQ1 GENE VANDA PHARMACEUTICALS, INC. 2015-12-24 US disclosed
US-9157121-B2 Method of treatment based on polymorphisms of the KCNQ1 gene VANDA PHARMACEUTICALS, INC. (US) 2015-10-13 US disclosed
US-20150225793-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS, INC. 2015-08-13 US disclosed
US-20150225795-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS, INC. 2015-08-13 US disclosed
US-20150225794-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS, INC. 2015-08-13 US disclosed
US-9074255-B2 Method of predicting a predisposition to QT prolongation VANDA PHARMACEUTICALS, INC. (US) 2015-07-07 US disclosed
US-20130012542-A1 INJECTABLE DEPOT FORMULATION COMPRISING CRYSTALS OF ILOPERIDONE NOVARTIS AG (CH) 2013-01-10 US disclosed
US-8293765-B2 Injectable depot formulation comprising crystals of iloperidone NOVARTIS AG (CH) 2012-10-23 US disclosed
US-8227488-B2 Injectable depot formulation comprising crystals of iloperidone NOVARTIS AG (CH) 2012-07-24 US disclosed
US-20120059035-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS, INC. (US) 2012-03-08 US disclosed
US-20120058201-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS, INC. (US) 2012-03-08 US disclosed
US-20120035215-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS, INC. (US) 2012-02-09 US disclosed
US-20120027871-A1 METHOD OF TREATMENT BASED ON POLYMORPHISMS OF THE KCNQ1 GENE VANDA PHARMACEUTICALS, INC. (US) 2012-02-02 US disclosed
US-20110212141-A1 INJECTABLE DEPOT FORMULATION COMPRISING CRYSTALS OF ILOPERIDONE VANDA PHARMACEUTICALS, INC. 2011-09-01 US disclosed
US-20100226858-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION VANDA PHARMACEUTICALS, INC. 2010-09-09 US disclosed
US-20090099232-A1 INJECTABLE DEPOT FORMULATION COMPRISING CRYSTALS OF ILOPERIDONE WIECKHUSEN DIERK 2009-04-16 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 (16 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-20120058201-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION TNNI3, FAM83A, FAM162A HTR1A 825/4885DRD2 4578/4885HTR2A 2665/4885
US-20150225793-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION TNNI3, FAM83A, FAM162A HTR1A 825/4885DRD2 4578/4885HTR2A 2665/4885
US-20110212141-A1 INJECTABLE DEPOT FORMULATION COMPRISING CRYSTALS OF ILOPERIDONE IL36G, RPP30, IL2 HTR1A 1921/4885DRD2 1998/4885HTR2A 2040/4885
US-20130012542-A1 INJECTABLE DEPOT FORMULATION COMPRISING CRYSTALS OF ILOPERIDONE IL36G, RPP30, IL2 HTR1A 1921/4885DRD2 1998/4885HTR2A 2040/4885
US-20120035215-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION SLC47A2, ABCC2, SLC47A1 HTR1A 1408/4885DRD2 3297/4885HTR2A 1004/4885
US-20090099232-A1 INJECTABLE DEPOT FORMULATION COMPRISING CRYSTALS OF ILOPERIDONE IL36G, RPP30, IL2 HTR1A 1921/4885DRD2 1998/4885HTR2A 2040/4885
US-20180002757-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION TNNI3, FAM83A, FAM162A HTR1A 825/4885DRD2 4578/4885HTR2A 2665/4885
US-20180002758-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION TNNI3, TSG101, UGT1A3 HTR1A 1021/4885DRD2 3065/4885HTR2A 1488/4885
US-20180002756-A1 METHOD OF TREATMENT BASED ON POLYMORPHISMS OF THE KCNQ1 GENE KCNQ1, KCNN3, KCNQ2 HTR1A 1377/4885DRD2 3536/4885HTR2A 1107/4885
US-20180002759-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION SLC47A2, ABCC2, SLC47A1 HTR1A 1408/4885DRD2 3297/4885HTR2A 1004/4885
US-20120059035-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION TNNI3, TSG101, UGT1A3 HTR1A 1021/4885DRD2 3065/4885HTR2A 1488/4885
US-20150225795-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION TNNI3, TSG101, UGT1A3 HTR1A 1021/4885DRD2 3065/4885HTR2A 1488/4885
US-20150225794-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION SLC47A2, ABCC2, SLC47A1 HTR1A 1408/4885DRD2 3297/4885HTR2A 1004/4885
US-20150368718-A1 METHOD OF TREATMENT BASED ON POLYMORPHISMS OF THE KCNQ1 GENE KCNQ1, KCNN3, KCNQ2 HTR1A 1377/4885DRD2 3536/4885HTR2A 1107/4885
US-20100226858-A1 METHOD OF PREDICTING A PREDISPOSITION TO QT PROLONGATION CERS2, CERT1, SPTLC1 HTR1A 4129/4885DRD2 4539/4885HTR2A 4386/4885
US-20120027871-A1 METHOD OF TREATMENT BASED ON POLYMORPHISMS OF THE KCNQ1 GENE KCNQ1, KCNN3, KCNQ2 HTR1A 1377/4885DRD2 3536/4885HTR2A 1107/4885

“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.