SCHEMBL828703

SCHEMBL828703

CC1CCC(c2cccc(F)c2F)=Cc2cccnc21

nearest known ligand 0.34

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CNR2 P34972 2/20 0.34
HTR1A P08908 1/20 0.34
SLC6A2 P23975 1/20 0.34
SLC6A4 P31645 1/20 0.34
CCNT1 O60563 4/20 0.33
CDK9 P50750 4/20 0.33
P2RX7 Q99572 1/20 0.31
RORC P51449 1/20 0.30
HSD11B1 P28845 1/20 0.30
CYP19A1 P11511 1/20 0.30
CYP11B1 P15538 1/20 0.30
CYP11B2 P19099 1/20 0.30

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
SCHEMBL828523 0.86 P2RX7 (0.39) HTR1ASLC6A2SLC6A4CCNT1CDK9
SCHEMBL828872 0.83 HTR1A (0.32) HTR1ASLC6A2SLC6A4CCNT1CDK9
SCHEMBL828722 0.81 IDH1 (0.38) HTR1ASLC6A2SLC6A4P2RX7CYP19A1
SCHEMBL829120 0.77 NPY5R (0.34) P2RX7CYP19A1CYP11B1CYP11B2
SCHEMBL828718 0.76 CYP11B2 (0.43) CYP19A1CYP11B1CYP11B2
SCHEMBL828879 0.75 CCNT1 (0.32) CNR2CCNT1CDK9CYP19A1CYP11B1
SCHEMBL828687 0.68 CYP19A1 (0.38) HTR1ASLC6A2SLC6A4P2RX7RORC
SCHEMBL828908 0.68 P2RX7 (0.40) P2RX7
SCHEMBL9419279 0.66 CCNT1 (0.38) HTR1ASLC6A2SLC6A4CCNT1CDK9
SCHEMBL828499 0.66 HTR1A (0.40) HTR1ASLC6A2SLC6A4P2RX7

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-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

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-20120010402-A1 CGRP Receptor Antagonists CALCRL, BDKRB2, CALCR CNR2 66/4885HTR1A 239/4885SLC6A2 1379/4885

“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.