SCHEMBL1781608

SCHEMBL1781608

COc1cccc(F)c1C(=O)Nc1cnc(C2=C(C)CCN(c3ncccc3F)C2)cn1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IL2 P60568 6/20 0.41
HCRTR1 O43613 2/20 0.40
HCRTR2 O43614 1/20 0.38
ABL1 P00519 1/20 0.38
SRC P12931 1/20 0.38
MALT1 Q9UDY8 1/20 0.38
STIM1 Q13586 1/20 0.37
ORAI1 Q96D31 1/20 0.37
ORAI2 Q96SN7 1/20 0.37
TRPV1 Q8NER1 1/20 0.37
C5AR1 P21730 1/20 0.36
CCNA2 P20248 1/20 0.36
CDK2 P24941 1/20 0.36
NPC1 O15118 1/20 0.35
RAB9A P51151 1/20 0.35
MAPT P10636 1/20 0.35
AURKA O14965 1/20 0.35
AURKB Q96GD4 1/20 0.35
CYP1A2 P05177 1/20 0.35
CYP3A4 P08684 1/20 0.35

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
SCHEMBL7922608 0.92 IL2 (0.43) IL2STIM1ORAI1ORAI2TRPV1
Hydrochloric Acid SCHEMBL614560 0.92 IL2 (0.43) IL2STIM1ORAI1ORAI2TRPV1
SCHEMBL1780826 0.89 IL2 (0.38) IL2MALT1STIM1ORAI1ORAI2
SCHEMBL1782159 0.87 IL2 (0.42) IL2STIM1ORAI1ORAI2TRPV1
SCHEMBL3374258 0.86 IL2 (0.40) IL2STIM1ORAI1ORAI2TRPV1
Hydrochloric Acid SCHEMBL1782166 0.86 IL2 (0.39) IL2STIM1ORAI1ORAI2TRPV1
SCHEMBL614875 0.86 IL2 (0.43) IL2MALT1STIM1ORAI1ORAI2
SCHEMBL7914099 0.86 IL2 (0.41) IL2MALT1STIM1ORAI1ORAI2
SCHEMBL7920820 0.86 STIM1 (0.44) IL2MALT1STIM1ORAI1ORAI2
SCHEMBL7922547 0.85 HDAC6 (0.40) IL2STIM1ORAI1ORAI2TRPV1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130303542-A1 SUBSTITUTED PYRAZINAMIDE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP (US) 2013-11-14 US disclosed
US-20130303542-A1 SUBSTITUTED PYRAZINAMIDE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP (US) 2013-11-14 US disclosed
US-20120183579-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2012-07-19 US disclosed
US-20120183579-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2012-07-19 US disclosed
US-20110118281-A9 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. 2011-05-19 US disclosed
US-20110118281-A9 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. 2011-05-19 US disclosed
US-20110118281-A9 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. 2011-05-19 US disclosed
US-20100125080-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. 2010-05-20 US disclosed
US-20100125080-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. 2010-05-20 US disclosed
US-20100125080-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. 2010-05-20 US disclosed
WO-2010039236-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES SYNTA PHARMACEUTICALS CORP. (US) 2010-04-08 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 (4 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-20130303542-A1 SUBSTITUTED PYRAZINAMIDE COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES NLRP3, NLRP1, CXCL8 IL2 5/4885HCRTR1 2031/4885HCRTR2 1916/4885
US-20100125080-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES CXCL8, CCR1, CCR8 IL2 11/4885HCRTR1 1310/4885HCRTR2 1361/4885
US-20120183579-A1 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES CXCL8, CCR1, CCR8 IL2 11/4885HCRTR1 1310/4885HCRTR2 1361/4885
US-20110118281-A9 COMPOUNDS FOR INFLAMMATION AND IMMUNE-RELATED USES CXCL8, CCR1, CCR8 IL2 11/4885HCRTR1 1310/4885HCRTR2 1361/4885

“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.