SCHEMBL4906781

SCHEMBL4906781

O=C(O)CCCn1ccnc1C(O)c1cccc(Cl)c1

nearest known ligand 0.46

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 2/20 0.44
KMT2A Q03164 1/20 0.43
KDM4E B2RXH2 2/20 0.41
CYP1A2 P05177 1/20 0.40
CYP2D6 P10635 1/20 0.40
CYP2C19 P33261 1/20 0.40
ADRB2 P07550 2/20 0.39
ADRB1 P08588 2/20 0.39
ADRB3 P13945 2/20 0.39
LMNA P02545 1/20 0.39
ESR1 P03372 1/20 0.39
KMO O15229 1/20 0.38
ALDH1A1 P00352 1/20 0.37
TSHR P16473 1/20 0.37
MAPT P10636 1/20 0.37
EGFR P00533 1/20 0.36
ERBB3 P21860 1/20 0.36

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
SCHEMBL4907876 0.93 SMN1; SMN2 (0.52) SMN1; SMN2KMT2AKDM4ECYP1A2CYP2D6
SCHEMBL6648905 0.87 KDM4E (0.55) SMN1; SMN2KMT2AKDM4ECYP1A2CYP2D6
SCHEMBL4909144 0.86 SMN1; SMN2 (0.48) SMN1; SMN2KMT2AKDM4ECYP1A2CYP2D6
SCHEMBL4904612 0.82 SMN1; SMN2 (0.47) SMN1; SMN2KMT2AKDM4ECYP1A2CYP2D6
SCHEMBL27685335 0.82 KMT2A (0.46) SMN1; SMN2KMT2AKDM4ECYP1A2CYP2D6
SCHEMBL27508376 0.80 KMT2A (0.45) KMT2AKDM4ECYP1A2CYP2D6CYP2C19
SCHEMBL27508375 0.75 KDM4E (0.41) KMT2AKDM4ECYP1A2CYP2D6CYP2C19
SCHEMBL4907895 0.75 KDM4E (0.59) KMT2AKDM4ECYP1A2CYP2D6CYP2C19
SCHEMBL4908330 0.75 KDM4E (0.68) KMT2AKDM4ECYP2D6LMNAALDH1A1
SCHEMBL4908756 0.73 MAPT (0.49) KMT2AKDM4ECYP1A2CYP2D6CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20080200693-A1 Derivatives of Aryl (or Heteroaryl) Azolylcarbinols (in Particular Cizolirtin Citrate) for the Treatment of Opioid Addiction LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2008-08-21 US claimed
EP-1786419-A1 DERIVATIVES OF ARYL (OR HETEROARYL) AZOLYLCARBINOLS (IN PARTICULAR CIZOLIRTIN CITRATE) FOR THE TREATMENT OF OPIOID ADDICTION Laboratorios del Dr. Esteve S.A. (ES) 2007-05-23 EP claimed
EP-1786420-A1 DERIVATIVES OF ARYL (OR HETEROARYL) AZOLYLCARBINOLS FOR THE TREATMENT OF CENTRAL NEUROPATHIC PAIN Laboratorios del Dr. Esteve S.A. (ES) 2007-05-23 EP claimed
US-20070088024-A1 Active substance combination comprising a carbinol combined to at least an NSAID LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2007-04-19 US claimed
US-20070082893-A1 Active substance combination LABORATORIOS DEL DR. ESTEVE S.A (ES) 2007-04-12 US claimed
EP-1755678-A2 ACTIVE SUBSTANCE COMBINATION OF A CARBINOL COMPOUND AND AN OPIOID LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2007-02-28 EP claimed
EP-1746986-A1 ACTIVE SUBSTANCE COMBINATION COMPRISING A CARBINOL COMBINED TO AT LEAST AN NSAID LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2007-01-31 EP claimed
WO-2005097192-A9 ACTIVE SUBSTANCE COMBINATION OF A CARBINOL COMPOUND AND AN OPIOID ESTEVE LABOR DR (ES) 2007-01-18 WO claimed
WO-2006087147-A2 DERIVATIVES OF ARYL (OR HETEROARYL) AZOLYLCARBINOLS FOR THE TREATMENT OF FIBROMYALGIA LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2006-08-24 WO claimed
EP-1690537-A1 Derivatives of aryl(or heteroaryl) azolycarbinols for the treatment of fibromyalgia LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2006-08-16 EP claimed
WO-2006027221-A1 DERIVATIVES OF ARYL (OR HETEROARYL) AZOLYLCARBINOLS (IN PARTICULAR CIZOLIRTIN CITRATE) FOR THE TREATMENT OF OPIOID ADDICTION LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2006-03-16 WO claimed
EP-1632227-A1 Derivatives of aryl (or heteroaryl) azolylcarbinols (in particular cizolirtin citrate) for the treatment of opioid addiction Laboratorios del Dr. Esteve S.A. (ES) 2006-03-08 EP claimed
US-20060040924-A1 Derivatives of aryl (or heteroaryl) azolylcarbinols for the treatment of renal colic LABORATORIOS DR. ESTEVE S.A. (ES) 2006-02-23 US claimed
WO-2005097192-A2 ACTIVE SUBSTANCE COMBINATION OF A CARBINOL COMPOUND AND AN OPIOID LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2005-10-20 WO claimed
WO-2005097099-A1 ACTIVE SUBSTANCE COMBINATION COMPRISING A CARBINOL COMBINED TO AT LEAST AN NSAID LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2005-10-20 WO claimed
EP-1584335-A2 Active substance combination comprising a carbinol composition and an opioid LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2005-10-12 EP claimed
US-20050222136-A1 Active substance combination LABORATORIOS DEL DR. ESTEVE S.A. (ES) 2005-10-06 US claimed
US-20050222135-A1 Active substance combination LABORATIONS DEL DR. ESTEVE S.A. (ES) 2005-10-06 US claimed
EP-1103243-B1 UTILIZATION OF ARYL(OR HETEROARYL)AZOLYLCARBINOL DERIVATIVES FOR THE TREATMENT OF TROUBLES MEDIATED BY AN EXCESS OF SUBSTANCE P ESTEVE LABOR DR (ES) 2004-01-07 EP claimed
EP-1103243-A2 UTILIZATION OF ARYL(OR HETEROARYL)AZOLYLCARBINOL DERIVATIVES IN THE PREPARATION OF A MEDICAMENT FOR THE TREATMENT OF TROUBLES MEDIATED BY AN EXCESS OF SUBSTANCE P LABORATORIOS DEL DR. ESTEVE, S.A. (ES) 2001-05-30 EP claimed

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-20050222135-A1 Active substance combination OPRM1, OPRK1, OPRL1 SMN1; SMN2 3563/4885KMT2A 1439/4885KDM4E 3212/4885
US-20070088024-A1 Active substance combination comprising a carbinol combined to at least an NSAID PTGS1, PTGS2, PTGES2 SMN1; SMN2 4341/4885KMT2A 3087/4885KDM4E 4024/4885
US-20080200693-A1 Derivatives of Aryl (or Heteroaryl) Azolylcarbinols (in Particular Cizolirtin Citrate) for the Treatment of Opioid Addiction CNR2, CNR1, HCRTR2 SMN1; SMN2 4781/4885KMT2A 1689/4885KDM4E 3327/4885
US-20050222136-A1 Active substance combination PTGS1, MMP8, TACR1 SMN1; SMN2 4281/4885KMT2A 2783/4885KDM4E 4179/4885
US-20060040924-A1 Derivatives of aryl (or heteroaryl) azolylcarbinols for the treatment of renal colic SLC10A2, FABP2, FANCI SMN1; SMN2 4411/4885KMT2A 2641/4885KDM4E 3606/4885
US-20070082893-A1 Active substance combination OPRM1, OPRK1, OPRL1 SMN1; SMN2 3563/4885KMT2A 1439/4885KDM4E 3212/4885

“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.