SCHEMBL1285685

SCHEMBL1285685

COc1cc(C(F)(F)F)c2nc(C)[nH]c2c1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
CACNA1H O95180 10/20 0.46
SYK P43405 1/20 0.42
KDM4E B2RXH2 1/20 0.40
POLB P06746 1/20 0.40
MAPT P10636 1/20 0.40
HPGD P15428 1/20 0.40
CACNA1C Q13936 4/20 0.39
CACNA1B Q00975 3/20 0.39
HTT P42858 1/20 0.39
CACNA1G O43497 3/20 0.39
DHODH Q02127 1/20 0.38
DYRK1A Q13627 1/20 0.38
GRM8 O00222 1/20 0.36
CYP1A2 P05177 1/20 0.36
GRM7 Q14831 1/20 0.36
MEN1 O00255 1/20 0.35
KMT2A Q03164 1/20 0.35
TRPV1 Q8NER1 1/20 0.35
TEK Q02763 1/20 0.35

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
SCHEMBL8264508 0.79 CACNA1H (0.60) CACNA1HCACNA1CCACNA1BCACNA1G
SCHEMBL10288043 0.78 HTT (0.44) KDM4EHTTDHODHDYRK1A
SCHEMBL1285820 0.78 CACNA1H (0.44) CACNA1HSYKKDM4EPOLBMAPT
SCHEMBL1285670 0.76 SYK (0.37) CACNA1HSYKKDM4EPOLBMAPT
SCHEMBL10264626 0.76 SYK (0.37) CACNA1HSYKKDM4EPOLBMAPT
SCHEMBL12934190 0.71 PARP1 (0.50) SYKKDM4EPOLBMAPTHPGD
SCHEMBL643678 0.71 DHODH (0.64) KDM4EPOLBDHODH
SCHEMBL15780565 0.71 DHODH (0.51) HPGDHTTDHODH
SCHEMBL29893957 0.71 DHODH (0.64) KDM4EPOLBDHODH
SCHEMBL21479551 0.69 ALDH1A1 (0.46) HPGDGRM8CYP1A2GRM7

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2379529-B1 CGRP-ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2015-06-10 EP disclosed
EP-2379529-B1 CGRP-ANTAGONISTS BOEHRINGER INGELHEIM INT (DE) 2015-06-10 EP disclosed
US-8952014-B2 Pyrimidine derivatives which are CGRP—antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-10 US disclosed
US-8952014-B2 Pyrimidine derivatives which are CGRP—antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-10 US disclosed
US-8952014-B2 Pyrimidine derivatives which are CGRP—antagonists BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-02-10 US disclosed
US-20120088755-A1 Novel Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-04-12 US disclosed
US-20120088755-A1 Novel Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-04-12 US disclosed
US-20120088755-A1 Novel Compounds BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-04-12 US disclosed
WO-2010070022-A1 NOVEL COMPOUNDS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2010-06-24 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-20120088755-A1 Novel Compounds SLC26A4, F12, SLCO1B3 CACNA1H 290/4885SYK 4533/4885KDM4E 4588/4885

“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.