SCHEMBL4050433

SCHEMBL4050433

O=C(O)C(c1cccc(Oc2ccccc2)c1)C1(O)CCCCC1

nearest known ligand 0.66

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
PTGS1 P23219 1/20 0.54
MEN1 O00255 1/20 0.46
CYP2D6 P10635 1/20 0.46
KMT2A Q03164 1/20 0.46
CHRM2 P08172 2/20 0.44
CHRM1 P11229 2/20 0.44
CHRM3 P20309 2/20 0.44
CHRM4 P08173 1/20 0.44
LMNA P02545 2/20 0.44
ALOX5 P09917 1/20 0.44
SLC6A2 P23975 2/20 0.43
SLC6A4 P31645 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
AKR1C3 P42330 1/20 0.42
FFAR1 O14842 1/20 0.39

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
SCHEMBL3992289 0.87 CHRM2 (0.47) PTGS1CHRM2CHRM1CHRM3CHRM4
SCHEMBL3952607 0.84 KMT2A (0.53) KMT2ACHRM2CHRM1CHRM3CHRM4
SCHEMBL3960479 0.83 SLC6A2 (0.54) CHRM2CHRM1CHRM3CHRM4SLC6A2
SCHEMBL3954594 0.83 SLC6A2 (0.54) CHRM2CHRM1CHRM3CHRM4SLC6A2
SCHEMBL14489601 0.82 LMNA (0.55) MEN1CYP2D6KMT2ACHRM2CHRM1
SCHEMBL13628924 0.82 LMNA (0.55) MEN1CYP2D6KMT2ACHRM2CHRM1
SCHEMBL4052871 0.81 CHRM1 (0.50) PTGS1CHRM1CHRM3SLC6A2
SCHEMBL628303 0.81 LMNA (0.56) CYP2D6CHRM2CHRM1CHRM3CHRM4
SCHEMBL29845505 0.81 LMNA (0.56) CYP2D6CHRM2CHRM1CHRM3CHRM4
SCHEMBL3955031 0.80 KMT2A (0.54) KMT2AALOX5SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20090227585-A1 SUBSTITUTED N-HETEROCYCLE DERIVATIVES AND METHODS OF THEIR USE WYETH (US) 2009-09-10 US disclosed
US-7550485-B2 Substituted N-heterocycle derivatives and methods of their use WYETH (US) 2009-06-23 US disclosed
US-7550456-B2 Substituted aryl cycloalkanoyl derivatives and methods of their use WYETH (US) 2009-06-23 US disclosed
US-7524846-B2 Arylalkyl- and cycloalkylalkyl-piperazine derivatives and methods of their use WYETH (US) 2009-04-28 US disclosed
US-7491723-B2 Alkanol and cycloalkanol-amine derivatives and methods of their use WYETH (US) 2009-02-17 US disclosed
US-7419980-B2 Fused-aryl and heteroaryl derivatives and methods of their use WYETH (US) 2008-09-02 US disclosed
US-7402698-B2 Secondary amino-and cycloamino-cycloalkanol derivatives and methods of their use WYETH (US) 2008-07-22 US disclosed
EP-1673084-B1 1-2' (1,4'-BIPERIDIN-1'-YL)-1-(PHENYL)-ETHYLCYCLOHEXANOL DERIVATIVES AS MONOAMINE REUPTAKE MODULATORS FOR THE TREATMENT OF VASOMOTOR SYMPTOMS WYETH CORP (US) 2008-07-09 EP disclosed
US-20080153826-A1 SUBSTITUTED ARYL CYCLOALKANOL DERIVATIVES AND METHODS OF THEIR USE WYETH (US) 2008-06-26 US disclosed
US-7365076-B2 Substituted aryl cycloalkanol derivatives and methods of their use WYETH (US) 2008-04-29 US disclosed
US-20050192283-A1 Fused-aryl and heteroaryl derivatives and methods of their use WYETH (US) 2005-09-01 US disclosed
US-20050187251-A1 Substituted N-heterocycle derivatives and methods of their use WYETH (US) 2005-08-25 US disclosed
US-20050171115-A1 Alkanol and cycloalkanol-amine derivatives and methods of their use WYETH (US) 2005-08-04 US disclosed
US-20050148595-A1 Arylalkyl-and cycloalkylalkyl-piperazine derivatives and methods of their use WYETH (US) 2005-07-07 US disclosed
US-20050143579-A1 Substituted aryl cycloalkanol derivatives and methods of their use WYETH (US) 2005-06-30 US disclosed
WO-2005037207-A2 ARYLALKYL-PIPERAZINE DERIVATIVES FOR THE TREATMENT OF CONDITIONS AMELIORATED BY MONOAMINE REUPTAKE INCLUDING VASOMOTOR SYMPTOMS (VMS) WYETH (US) 2005-04-28 WO disclosed
WO-2005037807-A1 ARYLALKYL- AND CYCLOALKYLALKYL-PIPERAZINE DERIVATIVES AND METHODS OF THEIR USE WYETH (US) 2005-04-28 WO disclosed
WO-2005037809-A1 SUBSTITUTED ARYL CYCLOALKANOL DERIVATIVES AND METHODS OF THEIR USE WYETH (US) 2005-04-28 WO disclosed
WO-2005037279-A1 1- 2’ (1, 4’-BIPERIDIN-1’-YL)-1- (PHENYL) -ETHYL CYCLOHEXANOL DERIVATIVES AS MONOAMINE REUPTAKE MODULATORS FOR THE TREATMENT OF VISOMOTOR SYMPTOMS WYETH (US) 2005-04-28 WO disclosed
WO-2005037283-A1 FUSED-ARYL AND HETEROARYL DERIVATIVES AND METHODS OF THEIR USE WYETH (US) 2005-04-28 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-20050143579-A1 Substituted aryl cycloalkanol derivatives and methods of their use HTR3A, MAOA, FAAH PTGS1 718/4885MEN1 3345/4885CYP2D6 317/4885
US-20050148595-A1 Arylalkyl-and cycloalkylalkyl-piperazine derivatives and methods of their use GLS, HTR5A, HTR3A PTGS1 579/4885MEN1 4337/4885CYP2D6 405/4885
US-20080153826-A1 SUBSTITUTED ARYL CYCLOALKANOL DERIVATIVES AND METHODS OF THEIR USE HTR3A, MAOA, GLS PTGS1 1158/4885MEN1 3825/4885CYP2D6 336/4885
US-20050171115-A1 Alkanol and cycloalkanol-amine derivatives and methods of their use FAAH, HTR3A, MAOA PTGS1 1133/4885MEN1 2057/4885CYP2D6 1194/4885
US-20090227585-A1 SUBSTITUTED N-HETEROCYCLE DERIVATIVES AND METHODS OF THEIR USE MAOA, MAOB, SDHA PTGS1 477/4885MEN1 1418/4885CYP2D6 204/4885
US-20050187251-A1 Substituted N-heterocycle derivatives and methods of their use MAOA, MAOB, SDHA PTGS1 477/4885MEN1 1418/4885CYP2D6 204/4885
US-20050192283-A1 Fused-aryl and heteroaryl derivatives and methods of their use COMT, MAOA, HTR3A PTGS1 1351/4885MEN1 3326/4885CYP2D6 50/4885

“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.