SCHEMBL13495202

SCHEMBL13495202

CCCCCC(C)c1ccc(Br)cc1

nearest known ligand 0.41

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C19 P33261 1/20 0.41
LMNA P02545 1/20 0.40
PYCR1 P32322 1/20 0.40
ALOX5 P09917 1/20 0.37
OPRM1 P35372 1/20 0.37
HDAC3 O15379 2/20 0.37
HDAC1 Q13547 2/20 0.37
HDAC2 Q92769 2/20 0.37
SLC2A1 P11166 1/20 0.37
NR1I2 O75469 1/20 0.36
KMT2A Q03164 1/20 0.36
MGLL Q99685 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
SCHEMBL12991616 0.98 LMNA (0.42) CYP1A2CYP2D6CYP2C19LMNAPYCR1
SCHEMBL13108720 0.98 LMNA (0.42) CYP1A2CYP2D6CYP2C19LMNAPYCR1
SCHEMBL17666735 0.94 PYCR1 (0.41) CYP1A2CYP2D6CYP2C19LMNAPYCR1
SCHEMBL6678858 0.89 OPRM1 (0.44) OPRM1SLC2A1NR1I2
SCHEMBL19224211 0.88 GLB1 (0.38) CYP1A2CYP2D6CYP2C19LMNAPYCR1
SCHEMBL9137197 0.87 SLC2A1 (0.44) LMNAOPRM1SLC2A1NR1I2
SCHEMBL6684351 0.87 SLC2A1 (0.44) LMNAOPRM1SLC2A1NR1I2
SCHEMBL10273168 0.85 PYCR1 (0.43) CYP1A2PYCR1ALOX5KMT2A
SCHEMBL16186720 0.85 PYCR1 (0.43) CYP1A2PYCR1ALOX5KMT2A
SCHEMBL16411173 0.85 PYCR1 (0.43) CYP1A2PYCR1ALOX5KMT2A

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-20190040008-A1 SMALL MOLECULE LFA-1 INHIBITORS ALLOCYTE PHARMACEUTICALS AG (CH) 2019-02-07 US disclosed
EP-2665797-B1 LIQUID CRYSTALLINE MEDIA, COMPONENTS FOR HIGH FREQUENCY TECHNOLOGY AND MESOGENIC COMPOUNDS MERCK PATENT GMBH (DE) 2016-11-23 EP disclosed
EP-2688980-B1 MESOGEN COMPOUNDS, LIQUID CRYSTALLINE MEDIA AND COMPONENTS FOR HIGH FREQUENCY TECHNOLOGY MERCK PATENT GMBH (DE) 2016-11-02 EP disclosed
WO-2010019536-A1 THERAPEUTIC COMPOUNDS ALLERGAN, INC. (US) 2010-02-18 WO disclosed
US-7550448-B2 Glaucoma; 3-halopyrrolidine compounds; prostaglandin EP2 receptor modulators ALLERGAN, INC. (US) 2009-06-23 US disclosed
US-20080045596-A1 Ep2 Receptor Agonists ASTERAND, INC. 2008-02-21 US disclosed
US-20070281981-A1 Glaucoma; 3-substituted pyrrolidine compounds; prostaglandin receptor modulators ALLERGAN, INC. 2007-12-06 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 (3 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-20070281981-A1 Glaucoma; 3-substituted pyrrolidine compounds; prostaglandin receptor modulators PTGIR, PTGIS, PTGS1 CYP1A2 1597/4885CYP2D6 1573/4885CYP2C19 856/4885
US-20190040008-A1 SMALL MOLECULE LFA-1 INHIBITORS ICAM1, VCAM1, ITGB1 CYP1A2 3901/4885CYP2D6 4299/4885CYP2C19 4595/4885
US-20080045596-A1 Ep2 Receptor Agonists PTGER2, PTGER1, PTGER3 CYP1A2 315/4885CYP2D6 706/4885CYP2C19 788/4885

“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.