SCHEMBL229785

SCHEMBL229785

Cc1ccccc1CNCCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)N[C@@H](C)c1cccc2ccccc12

nearest known ligand 0.56

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 2/20 0.56
FNTA P49354 1/20 0.38
FNTB P49356 1/20 0.38
PGGT1B P53609 1/20 0.38
CASR P41180 2/20 0.37
METAP2 P50579 1/20 0.37
METAP1 P53582 1/20 0.37
FOLH1 Q04609 1/20 0.36
PPARG P37231 1/20 0.35
BMP1 P13497 2/20 0.35
EPHX2 P34913 2/20 0.35
HDAC3 O15379 1/20 0.35
HDAC1 Q13547 1/20 0.35
HDAC2 Q92769 1/20 0.35
PDE2A O00408 1/20 0.34

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
SCHEMBL6658144 0.94 CXCR4 (0.61) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6653628 0.94 CXCR4 (0.56) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6657942 0.93 CXCR4 (0.56) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6653234 0.93 CXCR4 (0.56) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6657509 0.93 CXCR4 (0.58) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6654211 0.92 CXCR4 (0.56) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6657686 0.91 CXCR4 (0.54) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6653387 0.91 CXCR4 (0.54) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6655131 0.91 CXCR4 (0.54) CXCR4FNTAFNTBPGGT1BCASR
SCHEMBL6655264 0.91 CXCR4 (0.55) CXCR4FNTAFNTBPGGT1BCASR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1993584-A2 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE Allergan, Inc. (US) 2008-11-26 EP claimed
WO-2008029276-A2 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE ALLERGAN, INC. (US) 2008-03-13 WO claimed
US-20070203089-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE ALLERGAN, INC. 2007-08-30 US claimed
US-20040254221-A1 Novel Nitrogenous Compound and use thereof KUREHA CORPORATION (JP) 2004-12-16 US claimed
EP-1431290-A1 NOVEL NITROGENOUS COMPOUND AND USE THEREOF Kureha Chemical Industry Co., Ltd. (JP) 2004-06-23 EP claimed
EP-1993584-B1 Inhibitors of CXCR4 activity for use in the treatment of ocular disorders ALLERGAN INC (US) 2012-05-30 EP disclosed
EP-2407171-A2 Compositions and methods for the treatment of ophthalmic disease Allergan, Inc. (US) 2012-01-18 EP disclosed
US-20120003275-A1 Compositions and Methods for the Treatment of Ophthalmic Disease ALLERGAN, INC. 2012-01-05 US disclosed
EP-2397148-A2 Compositions and methods for the treatment of ophthalmic disease Allergan, Inc. (US) 2011-12-21 EP disclosed
US-7964191-B2 Compositions and methods for the treatment of ophthalmic disease ALLERGAN, INC. (US) 2011-06-21 US disclosed
EP-1993584-A2 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE Allergan, Inc. (US) 2008-11-26 EP disclosed
WO-2008029276-A2 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE ALLERGAN, INC. (US) 2008-03-13 WO disclosed
US-20070203089-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE ALLERGAN, INC. 2007-08-30 US disclosed
US-20040254221-A1 Novel Nitrogenous Compound and use thereof KUREHA CORPORATION (JP) 2004-12-16 US disclosed
EP-1431290-A1 NOVEL NITROGENOUS COMPOUND AND USE THEREOF Kureha Chemical Industry Co., Ltd. (JP) 2004-06-23 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 (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-20120003275-A1 Compositions and Methods for the Treatment of Ophthalmic Disease CXCL12, CXCR4, PDE6C CXCR4 2/4885FNTA 3653/4885FNTB 3417/4885
US-20040254221-A1 Novel Nitrogenous Compound and use thereof NGLY1, NOD1, CCR1 CXCR4 88/4885FNTA 2530/4885FNTB 1873/4885
US-20070203089-A1 COMPOSITIONS AND METHODS FOR THE TREATMENT OF OPHTHALMIC DISEASE CXCL12, CXCR4, PDE6C CXCR4 2/4885FNTA 3653/4885FNTB 3417/4885

“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.