SCHEMBL3071316

SCHEMBL3071316

CS(=O)(=O)N1CCN(CCCOc2ccc(N3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1

nearest known ligand 0.56

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
AR P10275 3/20 0.56
KCNH2 Q12809 2/20 0.49
HTR1A P08908 5/20 0.43
DRD2 P14416 5/20 0.43
HTR2A P28223 5/20 0.43
DRD3 P35462 5/20 0.43
DRD1 P21728 1/20 0.43
DRD5 P21918 1/20 0.43
HRH1 P35367 6/20 0.42
HRH2 P25021 3/20 0.42
HRH3 Q9Y5N1 9/20 0.41
TMEM97 Q5BJF2 4/20 0.40
SIGMAR1 Q99720 4/20 0.40
SLC6A2 P23975 1/20 0.39
SLC6A4 P31645 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
SCHEMBL3080345 0.96 AR (0.60) ARKCNH2HTR1ADRD2HTR2A
SCHEMBL3074762 0.89 AR (0.72) ARKCNH2HTR1ADRD2HTR2A
SCHEMBL3711734 0.87 AR (0.56) ARKCNH2HTR1ADRD2HTR2A
SCHEMBL3061952 0.87 AR (0.73) ARKCNH2HTR1ADRD2HTR2A
SCHEMBL3077069 0.85 AR (0.53) ARKCNH2HTR1ADRD2HTR2A
SCHEMBL3071463 0.85 AR (0.78) ARKCNH2HTR1ADRD2HTR2A
SCHEMBL3075158 0.85 AR (0.61) ARKCNH2HTR1ADRD2HTR2A
SCHEMBL3081238 0.83 AR (0.60) ARKCNH2HTR1ADRD2HTR2A
SCHEMBL3069850 0.82 AR (0.79) ARKCNH2DRD2HTR2ADRD3
SCHEMBL3056879 0.81 AR (0.58) ARKCNH2HTR1ADRD2HTR2A

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-20130203714-A1 CHEMICAL COMPOUNDS - 643 ASTRAZENECA R&D (SE) 2013-08-08 US claimed
EP-2396333-B1 TRIAZOLO[4,3-B]PYRIDAZINE DERIVATIVES AND THEIR USES FOR PROSTATE CANCER ASTRAZENECA AB (SE) 2013-07-03 EP claimed
US-20100267699-A1 CHEMICAL COMPOUNDS - 643 ASTRAZENECA R&D 2010-10-21 US claimed
US-20130203714-A1 CHEMICAL COMPOUNDS - 643 ASTRAZENECA R&D (SE) 2013-08-08 US disclosed
US-20130203714-A1 CHEMICAL COMPOUNDS - 643 ASTRAZENECA R&D (SE) 2013-08-08 US disclosed
US-20130203714-A1 CHEMICAL COMPOUNDS - 643 ASTRAZENECA R&D (SE) 2013-08-08 US disclosed
EP-2396333-B1 TRIAZOLO[4,3-B]PYRIDAZINE DERIVATIVES AND THEIR USES FOR PROSTATE CANCER ASTRAZENECA AB (SE) 2013-07-03 EP disclosed
US-8258140-B2 Chemical compounds—643 ASTRAZENECA AB (SE) 2012-09-04 US disclosed
US-8258140-B2 Chemical compounds—643 ASTRAZENECA AB (SE) 2012-09-04 US disclosed
US-8258140-B2 Chemical compounds—643 ASTRAZENECA AB (SE) 2012-09-04 US disclosed
US-20100267699-A1 CHEMICAL COMPOUNDS - 643 ASTRAZENECA R&D 2010-10-21 US disclosed
US-20100267699-A1 CHEMICAL COMPOUNDS - 643 ASTRAZENECA R&D 2010-10-21 US disclosed
US-20100267699-A1 CHEMICAL COMPOUNDS - 643 ASTRAZENECA R&D 2010-10-21 US disclosed
WO-2010092371-A1 TRIAZOLO [4,3-B] PYRIDAZINE DERIVATIVES AND THEIR USES FOR PROSTATE CANCER ASTRAZENECA AB (SE) 2010-08-19 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-20130203714-A1 CHEMICAL COMPOUNDS - 643 AR, KLK3, ESRRA AR 1/4885KCNH2 2070/4885HTR1A 1155/4885
US-20100267699-A1 CHEMICAL COMPOUNDS - 643 AR, KLK3, ESRRA AR 1/4885KCNH2 1878/4885HTR1A 1028/4885

“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.