SCHEMBL4401744

SCHEMBL4401744

[3H]N1CCC(Oc2ccc3c(c2)CCC3NC2CCNCC2)CC1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 3/20 0.43
HRH1 P35367 3/20 0.38
IKBKB O14920 1/20 0.38
ROCK1 Q13464 4/20 0.37
ROCK2 O75116 1/20 0.37
PRKACA P17612 1/20 0.37
PRKCD Q05655 1/20 0.37
PRKG1 Q13976 1/20 0.37
PKN1 Q16512 1/20 0.37
PKN2 Q16513 1/20 0.37
AAK1 Q2M2I8 1/20 0.37
CDC42BPA Q5VT25 1/20 0.37
Q6ZSR9 Q6ZSR9 1/20 0.37
BMP2K Q9NSY1 1/20 0.37
CDC42BPB Q9Y5S2 1/20 0.37
DYRK1A Q13627 1/20 0.36
TIPARP Q7Z3E1 1/20 0.34
P2RX7 Q99572 1/20 0.34
PRKCZ Q05513 2/20 0.33
KDM1A O60341 1/20 0.33

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
SCHEMBL648364 0.78 HRH3 (0.39) HRH3KDM1A
Hydrochloric Acid SCHEMBL650232 0.77 HRH3 (0.39) HRH3KDM1A
SCHEMBL5690967 0.70 PDPK1 (0.54) KDM1AMAOAMAOB
SCHEMBL24000050 0.69 HRH3 (0.48) HRH3HRH1IKBKBROCK1ROCK2
SCHEMBL3853169 0.69 HTR2C (0.53)
SCHEMBL8055535 0.69 HRH3 (0.68) HRH3HRH1IKBKBROCK1ROCK2
SCHEMBL5375403 0.68 HRH3 (0.70) HRH3HRH1IKBKBROCK1ROCK2
SCHEMBL4403542 0.67 CASP1 (0.44) HRH3ROCK1ROCK2PRKACAPRKCD
SCHEMBL4865743 0.67 HTR6 (0.47)
SCHEMBL5690934 0.66 SLC18A3 (0.50) KDM1AMAOAMAOB

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 HRH3 3485/4885HRH1 3674/4885IKBKB 958/4885
US-20120115838-A1 AMPK-Activating Heterocycloalkyloxy(Hetero)Aryl Carboxamide, Sulfonamide And Amine Compounds And Methods For Using The Same PRKAA1, PRKAA2, PRKAG1 HRH3 3485/4885HRH1 3674/4885IKBKB 958/4885
US-20090170829-A1 Carboxamide, Sulfonamide and Amine Compounds and Methods for Using The Same AK2, PRKAA1, PRKAA2 HRH3 1885/4885HRH1 2400/4885IKBKB 1261/4885

“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.