SCHEMBL3676831

SCHEMBL3676831

CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C

nearest known ligand 0.66

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2D6 P10635 1/20 0.66
CYP2C19 P33261 1/20 0.66
INPP5D Q92835 1/20 0.65
CDC25A P30304 4/20 0.63
POLA1 P09884 1/20 0.59
SRD5A2 P31213 5/20 0.55
SRD5A1 P18405 4/20 0.54
OSBP P22059 1/20 0.52
OSBP2 Q969R2 1/20 0.52
FNTA P49354 1/20 0.52
FNTB P49356 1/20 0.52
CASP7 P55210 3/20 0.51
TP53 P04637 2/20 0.51
MAPK1 P28482 2/20 0.51
HSD17B10 Q99714 2/20 0.51
GPBAR1 Q8TDU6 2/20 0.51
BLM P54132 2/20 0.51
TDP1 Q9NUW8 2/20 0.51
MDM4 O15151 1/20 0.51
CYP3A4 P08684 1/20 0.51

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
SCHEMBL20419965 0.90 CYP2D6 (0.64) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL24041178 0.90 CYP2D6 (0.64) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL24041915 0.89 CYP2D6 (0.60) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL24041169 0.89 CYP2D6 (0.60) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL24041168 0.88 CYP2D6 (0.61) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL24041170 0.88 CYP2D6 (0.61) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL24041923 0.88 CYP2D6 (0.61) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL24041175 0.87 CYP2D6 (0.53) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL20419967 0.87 CYP2D6 (0.53) CYP2D6CYP2C19INPP5DCDC25APOLA1
SCHEMBL22258801 0.86 CYP2D6 (0.59) CYP2D6CYP2C19INPP5DCDC25APOLA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7781599-B2 economical; nontoxic; high yield; industrial scale; Grignard reaction; iron catalyst (FeCl3) and a diamine (ethylenediamine); cross-coupling of alkyl halide and aromatic organometallic; primary or secondary alkyl substituents; phenylcycloheptane from bromocycloheptane and phenyl magnesium bromide JAPAN SCIENCE AND TECHNOLOGY AGENCY (JP) 2010-08-24 US disclosed
US-20070123734-A1 Process for production of aromatic compounds JAPAN SCIENCE AND TECHNOLOGY AGENCY 2007-05-31 US disclosed
EP-1724248-A1 PROCESS FOR PRODUCTION OF AROMATIC COMPOUNDS Japan Science and Technology Agency (JP) 2006-11-22 EP 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-20070123734-A1 Process for production of aromatic compounds C9, C5, C1S CYP2D6 37/4885CYP2C19 53/4885INPP5D 3918/4885

“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.