SCHEMBL4510517

SCHEMBL4510517

Cc1cc(C(C)C(O)C(=O)O)cc(C(F)(F)F)c1N

nearest known ligand 0.39

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
AKR1C3 P42330 13/20 0.39
AKR1C2 P52895 13/20 0.39
ADRB2 P07550 6/20 0.36
KDM4E B2RXH2 1/20 0.35
AKR1C4 P17516 2/20 0.34
AKR1C1 Q04828 2/20 0.34
AKR1B10 O60218 1/20 0.34
ADRB1 P08588 1/20 0.33

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
SCHEMBL2165249 0.85 KDM4E (0.39) AKR1C3AKR1C2ADRB2KDM4EADRB1
SCHEMBL1205507 0.84 ADRB2 (0.49) AKR1C3AKR1C2ADRB2KDM4EADRB1
SCHEMBL1205598 0.78 AKR1C3 (0.38) AKR1C3AKR1C2ADRB2KDM4EADRB1
SCHEMBL2165615 0.73 AKR1C3 (0.43) AKR1C3AKR1C2
SCHEMBL4494502 0.73 GRM8 (0.40) AKR1C3AKR1C2
SCHEMBL2167207 0.72 NOS3 (0.42) KDM4E
SCHEMBL2163983 0.72 HTR2B (0.39) AKR1C3AKR1C2KDM4E
SCHEMBL3518571 0.71 KDM6B (0.39) AKR1C3AKR1C2ADRB2KDM4EAKR1C4
SCHEMBL3518576 0.71 KDM6B (0.39) AKR1C3AKR1C2ADRB2KDM4EAKR1C4
SCHEMBL8809419 0.68 KDM4E (0.40) AKR1C3AKR1C2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7528129-B2 CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2009-05-05 US disclosed
US-20060252931-A1 New CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2006-11-09 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 (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-20060252931-A1 New CGRP-antagonists, process for preparing them and their use as pharmaceutical compositions CALCRL, CALCR, CALCA AKR1C3 884/4885AKR1C2 1483/4885ADRB2 62/4885

“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.