SCHEMBL3021898

SCHEMBL3021898

CN1C2CCC1[C@@H](CO)[C@@H](OC(=O)c1ccccc1)C2

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CHRM2 P08172 1/20 0.67
CHRM4 P08173 1/20 0.67
CHRM1 P11229 1/20 0.67
CHRM3 P20309 1/20 0.67
KCNH2 Q12809 2/20 0.66
MAPT P10636 1/20 0.66
MAOA P21397 1/20 0.66
SLC6A2 P23975 1/20 0.66
SLC6A4 P31645 1/20 0.66
SCN1A P35498 1/20 0.66
SLC6A3 Q01959 1/20 0.66
SCN2A Q99250 1/20 0.66
SIGMAR1 Q99720 1/20 0.66
SCN3A Q9NY46 1/20 0.66

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
SCHEMBL3021901 1.00 CHRM2 (0.67) CHRM2CHRM4CHRM1CHRM3KCNH2
SCHEMBL8668263 0.87 CHRM2 (0.63) CHRM2CHRM4CHRM1CHRM3KCNH2
Theracys SCHEMBL367470 0.82 KCNH2 (0.80) KCNH2MAPTMAOASLC6A2SLC6A4
Theracys SCHEMBL328885 0.82 KCNH2 (0.80) KCNH2MAPTMAOASLC6A2SLC6A4
Theracys SCHEMBL116803 0.82 KCNH2 (0.80) KCNH2MAPTMAOASLC6A2SLC6A4
Theracys SCHEMBL13196454 0.82 KCNH2 (0.80) KCNH2MAPTMAOASLC6A2SLC6A4
Theracys SCHEMBL18648964 0.82 KCNH2 (0.80) KCNH2MAPTMAOASLC6A2SLC6A4
Theracys SCHEMBL16922152 0.82 KCNH2 (0.80) KCNH2MAPTMAOASLC6A2SLC6A4
Theracys SCHEMBL328884 0.82 KCNH2 (0.80) KCNH2MAPTMAOASLC6A2SLC6A4
SCHEMBL9256363 0.82 CHRM2 (0.66) CHRM2CHRM4CHRM1CHRM3KCNH2

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-20100209449-A1 HAPTEN-CARRIER CONJUGATES FOR USE IN DRUG-ABUSE THERAPY AND METHODS FOR PREPARATION OF SAME SWAIN PHILIP A 2010-08-19 US disclosed
US-20100105672-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same SWAIN PHILIP A 2010-04-29 US disclosed
US-20100068222-A1 Hapten-carrier conjugates for use in drug abuse therapy and methods for preparation of same SWAIN PHILIP A 2010-03-18 US disclosed
US-20060286097-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same XENOVA RESEARCH LTD. 2006-12-21 US disclosed
US-20060286096-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same XENOVA RESEARCH LTD. 2006-12-21 US disclosed
US-20060286094-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same XENOVA RESEARCH LTD. 2006-12-21 US disclosed
US-20060286095-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same XENOVA RESEARCH LTD. 2006-12-21 US disclosed
US-20060286099-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same XENOVA RESEARCH LTD. 2006-12-21 US disclosed
US-20060286098-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same XENOVA RESEARCH LTD. 2006-12-21 US disclosed
US-20060280736-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same XENOVA RESEARCH LTD. 2006-12-14 US disclosed
EP-1466913-A1 Benzoylecgonine, ecgonine and ecgonidine derivatives ENTROPIN, INC. (US) 2004-10-13 EP disclosed
EP-0765326-B1 BENZOYLECGONINE, ECGONINE AND ECGONIDINE DERIVATIVES ENTROPIN INC (US) 2003-11-26 EP disclosed
US-20030069400-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same XENOVA RESEARCH LIMITED 2003-04-10 US disclosed
US-20020177714-A1 Benzoylecgonine, ecgonine and ecgonidine derivatives ENTROPIN, INC. 2002-11-28 US disclosed
US-20020032316-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same CANTAB PHARMACEUTICALS RESEARCH LIMITED 2002-03-14 US disclosed
US-6077848-A 8-METHYL-8-AZABICYCLO(3.2.1)OCTANE ESTERS ARE USEFUL FOR TREATING THE SYMPTOMS OF IMMUNOREGULATORY DISORDERS, NEUROMUSCULAR DISORDERS, JOINT DISORDERS, CONNECTIVE TISSUE DISORDERS, CIRCULATORY SYSTEM DISORDERS OR PAIN ENTROPIN, INC. (US) 2000-06-20 US disclosed
US-6054127-A A THERAPEUTIC TREATMENT FOR COCAINE ADDICTION; THE CONJUGATE CAPABLE OF STIMULATING THE PRODUCTION OF ANTI-HAPTEN ANTIBODIES; A THERAPEUTIC IMMUNIZATION REGIMEN ELICITS ANTI-DRUG ANTIBODIES IMMULOGIC PHARMACEUTICAL CORPORATION (US) 2000-04-25 US disclosed
EP-0765326-A1 BENZOYLECGONINE, ECGONINE AND ECGONIDINE DERIVATIVES ENTROPIN, INC. (US) 1997-04-02 EP disclosed
US-5525613-A Covalently coupled benzoylecgonine ecgonine and ecgonidine ENTROPIN, INC. (US) 1996-06-11 US disclosed
WO-1995034561-A1 BENZOYLECGONINE, ECGONINE AND ECGONIDINE DERIVATIVES ENTROPIN, INC. (US) 1995-12-21 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 (6 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-20100209449-A1 HAPTEN-CARRIER CONJUGATES FOR USE IN DRUG-ABUSE THERAPY AND METHODS FOR PREPARATION OF SAME CES2, CD44, CD47 CHRM2 274/4885CHRM4 142/4885CHRM1 188/4885
US-20100105672-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same CES2, CD44, CD47 CHRM2 274/4885CHRM4 142/4885CHRM1 188/4885
US-20060280736-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same CES2, CD44, CD47 CHRM2 274/4885CHRM4 142/4885CHRM1 188/4885
US-20020177714-A1 Benzoylecgonine, ecgonine and ecgonidine derivatives TNNT2, TNNC1, TNNI3 CHRM2 501/4885CHRM4 1175/4885CHRM1 808/4885
US-20100068222-A1 Hapten-carrier conjugates for use in drug abuse therapy and methods for preparation of same CES2, CD47, CD44 CHRM2 276/4885CHRM4 150/4885CHRM1 200/4885
US-20060286095-A1 Hapten-carrier conjugates for use in drug-abuse therapy and methods for preparation of same CES2, CD44, CD47 CHRM2 274/4885CHRM4 142/4885CHRM1 188/4885

“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.