SCHEMBL3706599

SCHEMBL3706599

COC(=O)c1ccc(OCCNC(=O)OC(C)(C)C)cc1O

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 6/20 0.58
CA1 P00915 6/20 0.58
CA2 P00918 6/20 0.58
CA9 Q16790 6/20 0.58
PDK2 Q15119 2/20 0.51
CA7 P43166 1/20 0.48
PDK4 Q16654 1/20 0.48
CA14 Q9ULX7 1/20 0.48
GAA P10253 1/20 0.43
NPC1 O15118 1/20 0.42
TP53 P04637 1/20 0.42
MAPK1 P28482 1/20 0.42
BCHE P06276 1/20 0.42
CNR2 P34972 1/20 0.42
NQO2 P16083 1/20 0.41
MAPT P10636 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
MTNR1A P48039 1/20 0.41
MTNR1B P49286 1/20 0.41
PPARD Q03181 1/20 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
SCHEMBL7398526 0.96 CA12 (0.59) CA12CA1CA2CA9PDK2
SCHEMBL7378839 0.90 CA12 (0.58) CA12CA1CA2CA9PDK2
SCHEMBL16522121 0.90 CA12 (0.57) CA12CA1CA2CA9PDK2
SCHEMBL13162355 0.88 CA12 (0.55) CA12CA1CA2CA9PDK2
SCHEMBL13162539 0.87 CA12 (0.57) CA12CA1CA2CA9PDK2
SCHEMBL25155339 0.86 CA12 (0.56) CA12CA1CA2CA9PDK2
SCHEMBL30344719 0.86 CA12 (0.56) CA12CA1CA2CA9PDK2
SCHEMBL4567022 0.85 CA12 (0.52) CA12CA1CA2CA9PDK2
SCHEMBL3715071 0.83 PDK2 (0.52) CA12CA1CA2CA9PDK2
SCHEMBL7401274 0.83 CA12 (0.55) CA12CA1CA2CA9PDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150183771-A1 TRIAZOLE COMPOUNDS THAT MODULATE HSP90 ACTIVITY SYNTA PHARMACEUTICALS CORP (US) 2015-07-02 US disclosed
US-20150183771-A1 TRIAZOLE COMPOUNDS THAT MODULATE HSP90 ACTIVITY SYNTA PHARMACEUTICALS CORP (US) 2015-07-02 US disclosed
US-8927548-B2 Triazole compounds that modulate HSP90 activity SYNTA PHARMACEUTICALS CORP. (US) 2015-01-06 US disclosed
US-8927548-B2 Triazole compounds that modulate HSP90 activity SYNTA PHARMACEUTICALS CORP. (US) 2015-01-06 US disclosed
US-8318790-B2 Triazole compounds that modulate HSP90 activity SYNTA PHARMACEUTICALS CORP. (US) 2012-11-27 US disclosed
US-8318790-B2 Triazole compounds that modulate HSP90 activity SYNTA PHARMACEUTICALS CORP. (US) 2012-11-27 US disclosed
US-8318790-B2 Triazole compounds that modulate HSP90 activity SYNTA PHARMACEUTICALS CORP. (US) 2012-11-27 US disclosed
US-20120122869-A1 TRIZAOLE COMPOUNDS THAT MODULATE HSP90 ACTIVITY SYNTA PHARMACEUTICALS CORP. 2012-05-17 US disclosed
US-20120122869-A1 TRIZAOLE COMPOUNDS THAT MODULATE HSP90 ACTIVITY SYNTA PHARMACEUTICALS CORP. 2012-05-17 US disclosed
US-20080090887-A1 Heat Shock Protein 90 (HSP90); treating cancer, inflammatory disorders, angiogenesis inhibition, infections; 3-substituted-4-fused(hetero)aryl-5-phenyl-4H-1,2,4-triazoles SYNTA PHARMACEUTICALS CORP. 2008-04-17 US disclosed
US-20080090887-A1 Heat Shock Protein 90 (HSP90); treating cancer, inflammatory disorders, angiogenesis inhibition, infections; 3-substituted-4-fused(hetero)aryl-5-phenyl-4H-1,2,4-triazoles SYNTA PHARMACEUTICALS CORP. 2008-04-17 US disclosed
US-20080090887-A1 Heat Shock Protein 90 (HSP90); treating cancer, inflammatory disorders, angiogenesis inhibition, infections; 3-substituted-4-fused(hetero)aryl-5-phenyl-4H-1,2,4-triazoles SYNTA PHARMACEUTICALS CORP. 2008-04-17 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-20120122869-A1 TRIZAOLE COMPOUNDS THAT MODULATE HSP90 ACTIVITY HSP90AB1, HSP90B1, CDC37 CA12 4569/4885CA1 3562/4885CA2 3056/4885
US-20080090887-A1 Heat Shock Protein 90 (HSP90); treating cancer, inflammatory disorders, angiogenesis inhibition, infections; 3-substituted-4-fused(hetero)aryl-5-phenyl-4H-1,2,4-triazoles HSP90AB1, HSP90AA1, HSP90AB2P CA12 4821/4885CA1 4819/4885CA2 4321/4885
US-20150183771-A1 TRIAZOLE COMPOUNDS THAT MODULATE HSP90 ACTIVITY HSP90AB1, HSP90B1, HSP90AA1 CA12 4812/4885CA1 4705/4885CA2 4354/4885

“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.