SCHEMBL4228417

SCHEMBL4228417

COc1nc(NCCNC(C)C)nc(OC)c1NC(=O)c1csc(Oc2cc(C(C)(C)C)ccc2Br)n1

nearest known ligand 0.32

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.32
CYP3A4 P08684 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
GNRHR P30968 1/20 0.32
ABCB1 P08183 2/20 0.31
MEN1 O00255 2/20 0.31
KMT2A Q03164 2/20 0.31
HTT P42858 1/20 0.31
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
MAPT P10636 1/20 0.31
HPGD P15428 1/20 0.31
RECQL P46063 1/20 0.31
GRM4 Q14833 1/20 0.30
POLB P06746 1/20 0.30
EHMT2 Q96KQ7 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
SCHEMBL4233283 0.92 GNRHR (0.32) GNRHRABCB1MEN1KMT2AHTT
SCHEMBL4237858 0.92 MEN1 (0.35) CYP1A2CYP3A4CYP2C9CYP2C19GNRHR
SCHEMBL4228389 0.92 GNRHR (0.35) CYP2C9GNRHRABCB1MEN1KMT2A
SCHEMBL14621906 0.91 ABCB1 (0.32) GNRHRABCB1MEN1KMT2AHTT
SCHEMBL4236235 0.89 GNRHR (0.32) GNRHRABCB1MEN1KMT2AHTT
SCHEMBL4621356 0.88 CYP1A2 (0.33) CYP1A2CYP3A4CYP2C9CYP2C19GNRHR
SCHEMBL4240309 0.88 ACHE (0.31)
SCHEMBL4237186 0.87 GNRHR (0.35) CYP2C9GNRHRABCB1MEN1KMT2A
SCHEMBL4237713 0.86 ABCB1 (0.33) ABCB1
SCHEMBL4237638 0.86 GNRHR (0.34) CYP2C9GNRHRABCB1EHMT2

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-20090209522-A1 Heterocyclic Non-Peptide GNRH Antagonists TAKEDA CAMBRIDGE LIMITED (GB) 2009-08-20 US claimed
US-20090209522-A1 Heterocyclic Non-Peptide GNRH Antagonists TAKEDA CAMBRIDGE LIMITED (GB) 2009-08-20 US disclosed
US-20090209522-A1 Heterocyclic Non-Peptide GNRH Antagonists TAKEDA CAMBRIDGE LIMITED (GB) 2009-08-20 US disclosed
EP-1896465-A1 HETEROCYCLIC NON-PEPTIDE GNRH ANTAGONISTS Takeda Cambridge Limited (GB) 2008-03-12 EP disclosed
WO-2007000582-A1 HETEROCYCLIC NON-PEPTIDE GNRH ANTAGONISTS TAKEDA CAMBRIDGE LIMITED (GB) 2007-01-04 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-20090209522-A1 Heterocyclic Non-Peptide GNRH Antagonists GNRHR, GHRHR, FSHR CYP1A2 2089/4885CYP3A4 3687/4885CYP2C9 2147/4885

“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.