SCHEMBL10104606

SCHEMBL10104606

COc1ccnc2c1c(I)cn2C(=O)OC(C)(C)C

nearest known ligand 0.36

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CFTR P13569 1/20 0.36
CDK5 Q00535 1/20 0.35
CDK5R1 Q15078 1/20 0.35
IKBKB O14920 1/20 0.34
GPR119 Q8TDV5 1/20 0.34
MTNR1A P48039 1/20 0.34
MTNR1B P49286 1/20 0.34
MET P08581 1/20 0.33
AXL P30530 1/20 0.33
MERTK Q12866 1/20 0.33
UBE2N P61088 1/20 0.33
BCHE P06276 1/20 0.33
GABRG2 P18507 1/20 0.32
GABRB3 P28472 1/20 0.32
GABRA5 P31644 1/20 0.32
POLB P06746 1/20 0.32
CCNT1 O60563 3/20 0.32
CDK9 P50750 3/20 0.32
FLT3 P36888 1/20 0.32
GRM5 P41594 1/20 0.32

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
SCHEMBL2235627 0.83 POLB (0.38) GPR119BCHEGABRG2GABRB3GABRA5
SCHEMBL16606153 0.81 CFTR (0.37) CFTRGPR119MTNR1AMTNR1BMET
SCHEMBL29631598 0.76 HSPB1 (0.38) GPR119METGABRG2GABRB3GABRA5
SCHEMBL4251849 0.76 HSPB1 (0.38) GPR119METGABRG2GABRB3GABRA5
SCHEMBL10072162 0.75 GPR119 (0.35) GPR119BCHEGABRG2GABRB3GABRA5
SCHEMBL25280549 0.75 ALK (0.32) POLBGRM5
SCHEMBL29631631 0.75 ELANE (0.55) GPR119POLBELANE
SCHEMBL295518 0.75 ELANE (0.55) GPR119POLBELANE
SCHEMBL31409645 0.74 POLB (0.42) GPR119BCHEGABRG2GABRB3GABRA5
SCHEMBL25283747 0.74 FLT3 (0.47) FLT3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2427461-B1 3-([1,2,3]TRIAZOL-4-YL)-PYRROLO[2,3-B]PYRIDINE DERIVATIVES MERCK PATENT GMBH (DE) 2013-10-09 EP disclosed
US-8541584-B2 3-(1,2,3-triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GMBH (DE) 2013-09-24 US disclosed
US-8541584-B2 3-(1,2,3-triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GMBH (DE) 2013-09-24 US disclosed
US-20120053178-A1 3-(1,2,3-Triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-01 US disclosed
US-20120053178-A1 3-(1,2,3-Triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives MERCK PATENT GESELLSCHAFT MIT BESCHRANKTER HAFTUNG (DE) 2012-03-01 US disclosed
WO-2010127754-A1 3-([1,2,3]TRIAZOLE-4-YL)-PYRROLO[2,3-B]PYRIDINE DERIVATES MERCK PATENT GMBH (DE) 2010-11-11 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-20120053178-A1 3-(1,2,3-Triazol-4-yl) pyrrolo [2,3-b] pyridine derivatives PDK1, PDK2, PDK3 CFTR 4015/4885CDK5 161/4885CDK5R1 176/4885

“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.