SCHEMBL178642

SCHEMBL178642

C=CC[C@@H]1C[C@@H](O)CN1C(=O)OC(C)(C)C

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.42
POLB P06746 1/20 0.42
CYP3A4 P08684 1/20 0.42
CYP2C19 P33261 1/20 0.42
CHRM2 P08172 1/20 0.41
CHRM1 P11229 1/20 0.41
CHRM3 P20309 1/20 0.41
NR1H2 P55055 1/20 0.38
F13A1 P00488 1/20 0.34
TGM2 P21980 1/20 0.34
TGM1 P22735 1/20 0.34
USP2 O75604 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.33
HSD11B1 P28845 1/20 0.32
RIPK1 Q13546 1/20 0.32
ATM Q13315 1/20 0.31

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
SCHEMBL1267927 1.00 CYP1A2 (0.42) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL1268152 1.00 CYP1A2 (0.42) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL3971244 1.00 CYP1A2 (0.42) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL12836636 1.00 CYP1A2 (0.42) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL1267911 0.87 NR1H2 (0.38) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL1268168 0.87 NR1H2 (0.38) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL3964957 0.87 NR1H2 (0.38) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL15909556 0.82 NR1H2 (0.49) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL1722772 0.82 CYP1A2 (0.45) CYP1A2POLBCYP3A4CYP2C19CHRM2
SCHEMBL20371652 0.82 CYP1A2 (0.45) CYP1A2POLBCYP3A4CYP2C19CHRM2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120058989-A1 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS ACHAOGEN, INC. (US) 2012-03-08 US disclosed
WO-2011031745-A1 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS ACHAOGEN, INC. (US) 2011-03-17 WO disclosed
US-7879852-B2 such as (4S)-1-{[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-yl]carbonyl}-4-[(4,4-dimethylcyclohexyl)(2,2-dimethylpropanoyl)amino]-N,N-dimethyl-L-prolineamide, used for the treatment of obesity, diabetes, inflammation and erectile dysfunction LG LIFE SCIENCES LTD. (KR) 2011-02-01 US disclosed
US-20090298829-A1 MELANOCORTIN RECEPTOR AGONISTS LG LIFE SCIENCES LTD. (KR) 2009-12-03 US disclosed
WO-2008007930-A9 MELANOCORTIN RECEPTOR AGONISTS LG LIFE SCIENCES LTD (KR) 2009-04-02 WO disclosed
EP-2041120-A1 MELANOCORTIN RECEPTOR AGONISTS LG Life Sciences Ltd. (KR) 2009-04-01 EP disclosed
WO-2008007930-A1 MELANOCORTIN RECEPTOR AGONISTS LG LIFE SCIENCES LTD. (KR) 2008-01-17 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 (2 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-20090298829-A1 MELANOCORTIN RECEPTOR AGONISTS MC1R, MC3R, MC5R CYP1A2 1253/4885POLB 4101/4885CYP3A4 1957/4885
US-20120058989-A1 ANTIBACTERIAL FLUOROQUINOLONE ANALOGS RECQL, BLVRB, NQO2 CYP1A2 272/4885POLB 455/4885CYP3A4 88/4885

“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.