SCHEMBL4458563

SCHEMBL4458563

O=C(NC1CCN(Cc2cccnc2)CC1)c1cc2ccc(OC3CCN(c4ccc(O)cc4)CC3)cc2o1

nearest known ligand 0.53

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
DRD4 P21917 1/20 0.53
SLC6A5 Q9Y345 1/20 0.48
CXCR4 P61073 1/20 0.47
ACHE P22303 2/20 0.46
CHRNB2 P17787 7/20 0.44
CHRNA7 P36544 7/20 0.44
CHRNA4 P43681 7/20 0.44
KDM4E B2RXH2 1/20 0.44
ALDH1A1 P00352 1/20 0.44
HPGD P15428 1/20 0.44
HSD17B10 Q99714 1/20 0.44
SIGMAR1 Q99720 1/20 0.44
MAOB P27338 1/20 0.43
SMO Q99835 1/20 0.43
KCNH2 Q12809 1/20 0.42

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
SCHEMBL4408224 0.93 DRD4 (0.53) DRD4SLC6A5CXCR4ACHECHRNB2
SCHEMBL648168 0.91 SLC6A5 (0.58) DRD4SLC6A5CXCR4ACHEKDM4E
SCHEMBL648533 0.91 CHRM4 (0.51) DRD4SLC6A5CXCR4
SCHEMBL4451000 0.91 ACHE (0.47) ACHEKDM4EALDH1A1HPGDHSD17B10
SCHEMBL4401689 0.88 DRD4 (0.50) DRD4SLC6A5CXCR4ACHECHRNB2
SCHEMBL4453176 0.87 DRD4 (0.53) DRD4ACHEALDH1A1
SCHEMBL646987 0.86 SLC6A5 (0.57) DRD4SLC6A5CXCR4ACHECHRNB2
SCHEMBL4449419 0.86 MCHR1 (0.53) ACHEKCNH2
SCHEMBL4452634 0.85 ACHE (0.48) ACHEKDM4EALDH1A1HPGDHSD17B10
SCHEMBL4449531 0.85 ACHE (0.58) DRD4ACHEKDM4EALDH1A1HPGD

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 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120115838-A1 AMPK-Activating Heterocycloalkyloxy(Hetero)Aryl Carboxamide, Sulfonamide And Amine Compounds And Methods For Using The Same RIGEL PHARMACEUTICALS, INC. (US) 2012-05-10 US disclosed
US-20110245222-A1 Methods for Using Carboxamide, Sulfonamide and Amine Compounds RIGEL PHARMACEUTICALS, INC. (US) 2011-10-06 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 (2 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-20110245222-A1 Methods for Using Carboxamide, Sulfonamide and Amine Compounds CS, SHMT2, GOT2 DRD4 3588/4885SLC6A5 3833/4885CXCR4 1748/4885
US-20120115838-A1 AMPK-Activating Heterocycloalkyloxy(Hetero)Aryl Carboxamide, Sulfonamide And Amine Compounds And Methods For Using The Same PRKAA1, PRKAA2, PRKAG1 DRD4 4704/4885SLC6A5 4782/4885CXCR4 2731/4885

“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.