SCHEMBL2965759

SCHEMBL2965759

CN1CCN(CCCc2cc(N)cc(C(F)(F)F)c2)CC1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SIGMAR1 Q99720 7/20 0.44
HTR1A P08908 2/20 0.43
NOS3 P29474 1/20 0.43
NOS1 P29475 1/20 0.43
NOS2 P35228 1/20 0.43
NR1H2 P55055 1/20 0.43
KCNH2 Q12809 2/20 0.41
CTSK P43235 1/20 0.41
MAPT P10636 4/20 0.41
ALDH1A1 P00352 3/20 0.41
CYP3A4 P08684 3/20 0.41
MAPK1 P28482 3/20 0.41
SMN1; SMN2 Q16637 3/20 0.41
CYP1A2 P05177 2/20 0.41
CYP2D6 P10635 2/20 0.41
TSHR P16473 2/20 0.41
NFKB1 P19838 2/20 0.41
CYP2C19 P33261 2/20 0.41
THPO P40225 2/20 0.41
MTOR P42345 2/20 0.41

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
SCHEMBL445944 0.87 SIGMAR1 (0.48) SIGMAR1HTR1AKCNH2CTSKALDH1A1
SCHEMBL447632 0.85 SIGMAR1 (0.50) SIGMAR1HTR1AKCNH2CTSKALDH1A1
SCHEMBL545449 0.84 LMNA (0.53) NR1H2MAPTALDH1A1CYP3A4CYP1A2
SCHEMBL29777509 0.84 LMNA (0.53) NR1H2MAPTALDH1A1CYP3A4CYP1A2
SCHEMBL2795945 0.74 TAAR1 (0.41) NOS3NOS1NOS2MAPK1TSHR
SCHEMBL2793246 0.74 TAAR1 (0.41) NOS3NOS1MAPK1TSHRRAD52
SCHEMBL3150811 0.74 SIGMAR1 (0.76) SIGMAR1HTR1ADRD2ADRA2CSLC6A4
SCHEMBL428036 0.73 SIGMAR1 (0.51) SIGMAR1NOS3NOS1KCNH2CTSK
SCHEMBL449503 0.73 RPS6KB1 (0.39) NR1H2ALDH1A1SLC6A2SLC6A4HRH3
SCHEMBL29543344 0.72 ALDH1A1 (0.47) NR1H2MAPTALDH1A1CYP3A4CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8557996-B2 Heteroaryl-substituted alkyne compounds and method of use AMGEN INC. (US) 2013-10-15 US disclosed
US-8557996-B2 Heteroaryl-substituted alkyne compounds and method of use AMGEN INC. (US) 2013-10-15 US disclosed
US-8557996-B2 Heteroaryl-substituted alkyne compounds and method of use AMGEN INC. (US) 2013-10-15 US disclosed
EP-1802586-B1 HETEROARYL-SUBSTITUTED ALKYNE COMPOUNDS AND METHOD OF USE AMGEN INC (US) 2013-04-24 EP disclosed
EP-1802586-B1 HETEROARYL-SUBSTITUTED ALKYNE COMPOUNDS AND METHOD OF USE AMGEN INC (US) 2013-04-24 EP disclosed
US-7776869-B2 Heteroaryl-substituted alkyne compounds and method of use AMGEN INC. (US) 2010-08-17 US disclosed
US-7776869-B2 Heteroaryl-substituted alkyne compounds and method of use AMGEN INC. (US) 2010-08-17 US disclosed
US-7776869-B2 Heteroaryl-substituted alkyne compounds and method of use AMGEN INC. (US) 2010-08-17 US disclosed
US-20100160283-A1 HETEROARYL-SUBSTITUTED ALKYNE COMPOUNDS AND METHOD OF USE AMGEN INC. (US) 2010-06-24 US disclosed
US-20100160283-A1 HETEROARYL-SUBSTITUTED ALKYNE COMPOUNDS AND METHOD OF USE AMGEN INC. (US) 2010-06-24 US disclosed
US-20100160283-A1 HETEROARYL-SUBSTITUTED ALKYNE COMPOUNDS AND METHOD OF USE AMGEN INC. (US) 2010-06-24 US disclosed
EP-1802586-A2 HETEROARYL-SUBSTITUTED ALKYNE COMPOUNDS AND METHOD OF USE Amgen Inc. (US) 2007-07-04 EP disclosed
US-20060217380-A1 Heteroaryl-substituted alkyne compounds and method of use AMGEN INC. 2006-09-28 US disclosed
WO-2006044823-A2 HETEROARYL-SUBSTITUTED ALKYNE COMPOUNDS AND METHOD OF USE AMGEN INC. (US) 2006-04-27 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 (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-20100160283-A1 HETEROARYL-SUBSTITUTED ALKYNE COMPOUNDS AND METHOD OF USE IRAK3, IRAK1, MAP3K1 SIGMAR1 1708/4885HTR1A 1414/4885NOS3 552/4885
US-20060217380-A1 Heteroaryl-substituted alkyne compounds and method of use IRAK3, IRAK1, MAP3K1 SIGMAR1 1708/4885HTR1A 1414/4885NOS3 552/4885

“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.