SCHEMBL828499

SCHEMBL828499

C[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](C)c2cccnc21

nearest known ligand 0.40

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
HTR1A P08908 5/20 0.40
SLC6A2 P23975 5/20 0.40
SLC6A4 P31645 5/20 0.40
HTR2C P28335 1/20 0.38
HTR2B P41595 1/20 0.38
CALCRL Q16602 10/20 0.35
ADRB2 P07550 1/20 0.35
CYP3A4 P08684 1/20 0.35
P2RX7 Q99572 3/20 0.34
SLC6A3 Q01959 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
SCHEMBL12206886 0.87 P2RX7 (0.47) HTR1ASLC6A2SLC6A4CALCRLP2RX7
SCHEMBL12206884 0.87 CALCRL (0.46) HTR1ASLC6A2SLC6A4HTR2CHTR2B
SCHEMBL12206910 0.87 CALCRL (0.45) HTR1ASLC6A2SLC6A4HTR2CHTR2B
SCHEMBL828440 0.87 CALCRL (0.46) HTR1ASLC6A2SLC6A4HTR2CHTR2B
SCHEMBL25967757 0.87 CALCRL (0.45) HTR1ASLC6A2SLC6A4HTR2CHTR2B
SCHEMBL12206901 0.87 HTR1A (0.39) HTR1ASLC6A2SLC6A4HTR2CHTR2B
SCHEMBL13896127 0.81 CALCRL (0.49) HTR1ASLC6A2SLC6A4HTR2CHTR2B
SCHEMBL828501 0.76 CALCRL (0.45) HTR1ASLC6A2SLC6A4CALCRLP2RX7
SCHEMBL12206956 0.75 CALCRL (0.37) HTR1ASLC6A2SLC6A4CALCRLADRB2
SCHEMBL828687 0.74 CYP19A1 (0.38) HTR1ASLC6A2SLC6A4CALCRLP2RX7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20130053570-A1 CGRP Receptor Antagonists BRISTOL MYERS SQUIBB CO (US) 2013-02-28 US disclosed
US-8314117-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-20 US disclosed
US-8143403-B2 CGRP receptor antagonists BRISTOL-MYERS SQUIBB COMPANY (US) 2012-03-27 US disclosed
US-20120010402-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2012-01-12 US disclosed
US-20110251223-A1 CGRP Receptor Antagonists BRISTOL-MYERS SQUIBB COMPANY 2011-10-13 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-20120010402-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR HTR1A 239/4885SLC6A2 1379/4885SLC6A4 1890/4885
US-20130053570-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR HTR1A 190/4885SLC6A2 1265/4885SLC6A4 1489/4885
US-20110251223-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR HTR1A 190/4885SLC6A2 1265/4885SLC6A4 1489/4885

“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.