SCHEMBL4403533

SCHEMBL4403533

[3H]N1CCC(Oc2ccc3c(c2)CCC3NC2CCN(Cc3ccccc3)CC2)CC1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 4/20 0.48
ROCK2 O75116 3/20 0.48
CCR2 P41597 3/20 0.48
HRH3 Q9Y5N1 3/20 0.45
OPRK1 P41145 1/20 0.44
MAOA P21397 1/20 0.43
MAOB P27338 1/20 0.43
GAA P10253 1/20 0.42
SMN1; SMN2 Q16637 1/20 0.42
CXCR3 P49682 1/20 0.42
PARP1 P09874 1/20 0.41
KMT2A Q03164 2/20 0.40
MEN1 O00255 1/20 0.40
ACHE P22303 3/20 0.39
BACE1 P56817 3/20 0.39
BCHE P06276 2/20 0.39
SIGMAR1 Q99720 2/20 0.39
DRD2 P14416 1/20 0.39
HTR2A P28223 1/20 0.39
HTR2C P28335 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
SCHEMBL4401744 0.81 HRH3 (0.43) ROCK1ROCK2HRH3MAOAMAOB
SCHEMBL650308 0.73 PRKAA2 (0.45) GAAACHEBACE1BCHE
SCHEMBL648183 0.73 ADRB2 (0.41) ROCK1ROCK2CCR2ACHEBACE1
SCHEMBL647387 0.73 HRH3 (0.45) CCR2HRH3MAOAMAOB
SCHEMBL4403513 0.71 ADRB2 (0.41) CCR2ACHEBACE1BCHESIGMAR1
SCHEMBL5347506 0.67 ROCK1 (0.51) ROCK1ROCK2CCR2HRH3OPRK1
SCHEMBL11068503 0.67 ROCK1 (0.70) ROCK1ROCK2CCR2HRH3OPRK1
SCHEMBL3022526 0.67 HRH3 (0.71) ROCK1ROCK2CCR2HRH3OPRK1
SCHEMBL5219550 0.67 KMT2A (0.58) KMT2AMEN1ACHEBACE1SIGMAR1
SCHEMBL5425251 0.67 ROCK1 (0.50) ROCK1ROCK2CCR2HRH3OPRK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140051673-A1 AMPK-Activating Heterocycloalkyloxy(Hetero)Aryl Carboxamide, Sulfonamide And Amine Compounds And Methods For Using The Same RIGEL PHARMACEUTICALS, INC. (US) 2014-02-20 US disclosed
US-8569340-B2 AMPK-activating piperidinyloxypyiridine carboxamide and sulfonamide compounds and methods for using the same RIGEL PHARMACEUTICALS, INC. (US) 2013-10-29 US disclosed
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-8119809-B2 AMPK-activating heterocycloalkyloxy(hetero)aryl carboxamide, sulfonamide and amine compounds and methods for using the same RIGEL PHARMACEUTICALS, INC. (US) 2012-02-21 US disclosed
US-20090170829-A1 Carboxamide, Sulfonamide and Amine Compounds and Methods for Using The Same RIGEL PHARMACEUTICALS, INC. (US) 2009-07-02 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 (3 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-20140051673-A1 AMPK-Activating Heterocycloalkyloxy(Hetero)Aryl Carboxamide, Sulfonamide And Amine Compounds And Methods For Using The Same PRKAA1, PRKAA2, PRKAG1 ROCK1 1928/4885ROCK2 1625/4885CCR2 2054/4885
US-20120115838-A1 AMPK-Activating Heterocycloalkyloxy(Hetero)Aryl Carboxamide, Sulfonamide And Amine Compounds And Methods For Using The Same PRKAA1, PRKAA2, PRKAG1 ROCK1 1928/4885ROCK2 1625/4885CCR2 2054/4885
US-20090170829-A1 Carboxamide, Sulfonamide and Amine Compounds and Methods for Using The Same AK2, PRKAA1, PRKAA2 ROCK1 1585/4885ROCK2 1331/4885CCR2 1831/4885

“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.