SCHEMBL216826

SCHEMBL216826

Nc1nc2c(OCCN3CCOCC3)cccc2[nH]1

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR1A P08908 1/20 0.51
HTR1D P28221 1/20 0.51
HTR1B P28222 1/20 0.51
GNRHR P30968 1/20 0.51
PIK3CD O00329 1/20 0.48
PIK3R1 P27986 1/20 0.48
PIK3CA P42336 1/20 0.48
PIK3CB P42338 1/20 0.48
LTA4H P09960 1/20 0.48
DRD1 P21728 1/20 0.47
DRD4 P21917 1/20 0.47
DRD5 P21918 1/20 0.47
SMN1; SMN2 Q16637 1/20 0.46
POLB P06746 1/20 0.46
KDM4E B2RXH2 3/20 0.45
MAOB P27338 1/20 0.44
OXTR P30559 1/20 0.43
AVPR1A P37288 1/20 0.43
RUNX1 Q01196 1/20 0.43
TSHR P16473 2/20 0.43

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
SCHEMBL15938873 0.89 HTR1A (0.54) HTR1AHTR1DHTR1BGNRHRLTA4H
SCHEMBL6644132 0.79 RAB9A (0.43) LTA4HKDM4ETSHRCYP2D6
SCHEMBL13164589 0.78 PIK3CB (0.55) HTR1AHTR1DHTR1BGNRHRPIK3CD
SCHEMBL31130629 0.76 CYP3A4 (0.49) PIK3CDPIK3R1PIK3CAPIK3CBLTA4H
SCHEMBL1100987 0.76 PIK3CD (0.53) HTR1AHTR1DHTR1BPIK3CDPIK3R1
Hydrochloric Acid SCHEMBL1101288 0.75 PIK3CD (0.52) HTR1AHTR1DHTR1BPIK3CDPIK3R1
SCHEMBL7407355 0.74 F10 (0.46) HTR1AHTR1DHTR1BGNRHRLTA4H
SCHEMBL30726450 0.74 DRD1 (0.56) DRD1DRD4DRD5SMN1; SMN2POLB
SCHEMBL213419 0.74 DRD2 (0.44) DRD4SMN1; SMN2CYP2D6
SCHEMBL1853220 0.74 DRD1 (0.62) LTA4HDRD1DRD4DRD5SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8088767-B2 JAK-2 modulators and methods of use EXELIXIS, INC. (US) 2012-01-03 US disclosed
US-8088767-B2 JAK-2 modulators and methods of use EXELIXIS, INC. (US) 2012-01-03 US disclosed
US-8088767-B2 JAK-2 modulators and methods of use EXELIXIS, INC. (US) 2012-01-03 US disclosed
US-20100136136-A1 JAK-2 Modulators and Methods of Use EXELIXIS, INC. (US) 2010-06-03 US disclosed
US-20100136136-A1 JAK-2 Modulators and Methods of Use EXELIXIS, INC. (US) 2010-06-03 US disclosed
US-20100136136-A1 JAK-2 Modulators and Methods of Use EXELIXIS, INC. (US) 2010-06-03 US disclosed
EP-2061768-A2 IMIDAZOLE-4,5-DICARBOXAMIDE DERIVATIVES AS JAK-2 MODULATORS Exelixis, Inc. (US) 2009-05-27 EP disclosed
WO-2008042282-A2 IMIDAZOLE-4, 5-DICARBOXAMIDE DERIVATIVES AS JAK-2 MODULATORS EXELIXIS, INC. (US) 2008-04-10 WO disclosed
WO-2008042282-A2 IMIDAZOLE-4, 5-DICARBOXAMIDE DERIVATIVES AS JAK-2 MODULATORS EXELIXIS, INC. (US) 2008-04-10 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 (1 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-20100136136-A1 JAK-2 Modulators and Methods of Use JAK2, JAK1, JAK3 HTR1A 3143/4885HTR1D 3705/4885HTR1B 1775/4885

“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.