SCHEMBL4977836

SCHEMBL4977836

CCCCCCc1ccc(N(Cc2ccc(C(C)(C)CCC)cc2)C(N)=Nc2ccccc2)cc1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
STAT3 P40763 3/20 0.41
ITGB1 P05556 1/20 0.36
ITGA4 P13612 1/20 0.36
TNNC1 P63316 5/20 0.36
S1PR1 P21453 2/20 0.36
SGPL1 O95470 1/20 0.36
S1PR4 O95977 1/20 0.36
GPR183 P32249 1/20 0.36
CERS2 Q96G23 1/20 0.36
S1PR3 Q99500 1/20 0.36
S1PR5 Q9H228 1/20 0.36
HTR2A P28223 1/20 0.36
CYP3A4 P08684 1/20 0.35
CYP2D6 P10635 1/20 0.35
CYP2C9 P11712 1/20 0.35
SIGMAR1 Q99720 2/20 0.35
KCNH2 Q12809 1/20 0.34
NR1H4 Q96RI1 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
SCHEMBL8801165 0.89 STAT3 (0.47) STAT3ITGB1ITGA4HTR2ACYP3A4
SCHEMBL4979785 0.82 TNNC1 (0.41) STAT3TNNC1S1PR1SGPL1S1PR4
SCHEMBL4977827 0.79 TRPV1 (0.42) STAT3
Hydrochloric Acid SCHEMBL4985159 0.78 TRPV1 (0.41) STAT3
SCHEMBL4984243 0.78 NR1H4 (0.42) NR1H4
SCHEMBL4981802 0.72 NR1H4 (0.43) SIGMAR1NR1H4
SCHEMBL13425909 0.70 CA2 (0.43) TNNC1S1PR1SGPL1S1PR4GPR183
SCHEMBL4982720 0.69 CYP3A4 (0.46) CYP3A4CYP2D6CYP2C9
SCHEMBL8802180 0.69 ESR1 (0.49) STAT3TNNC1S1PR1SGPL1S1PR4
SCHEMBL13354844 0.68 CA2 (0.41) TNNC1S1PR1SGPL1S1PR4GPR183

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7351743-B1 Therapeutic guanidines WYETH (US) 2008-04-01 US disclosed
US-20070265348-A1 N-(4-sec-butylphenyl)-N-benzylguanidine; modulate, particularly inhibit, the release of neurotransmitter such as glutamate; neurodegenerative disease: Parkinson's, Huntington's, Alzheimer's diseases, Amyotrophic Lateral Sclerosis, Down's Syndrome, epilepsy, atrophy, HIV SCION PHARMACEUTICALS, INC, A DELAWARE CORPORATION 2007-11-15 US disclosed
US-6787569-B1 INHIBITORS OF NEUROTRANSMITTER (E.G., GLUTAMATE) RELEASE FROM ISCHEMIC NEURONAL CELLS; N,N-DISUBSTITUTED GUANIDINES; NEUROLOGICAL CONDITIONS SUCH AS EPILEPSY, NEURODEGENERATIVE CONDITIONS AND/OR NERVE CELL DEATH FROM STROKE OR HEART ATTACK CAMBRIDGE NEUROSCIENCE, INC. 2004-09-07 US disclosed
US-6673557-B2 ADMINISTERING SUBSTITUED GUANIDINE COMPOUNDS FOR THERAPY OF DECREASED BLOOD FLOW OR NUTRIENT SUPPLY TO RETINAL TISSUE OR OPTIC NERVE, OR RETINAL ISCHEMIA OR TRAUMA, OR OPTIC NERVE INJURY WYETH 2004-01-06 US disclosed
US-20030027801-A1 Methods of treatment of eye trauma and disorders WYETH 2003-02-06 US disclosed
US-6358696-B1 ADMINISTERING THERAPEUTICALLY EFFECTIVE AMOUNT OF ONE OR MORE SUBSTITUTED GUANIDINES TO TREAT DECREASED BLOOD FLOW OR NUTRIENT SUPPLY TO RETINAL TISSUE OR OPTIC NERVE, OR RETINAL ISCHEMIA OR TRAUMA, OR OPTIC NERVE INJURY WYETH 2002-03-19 US disclosed
US-6242198-B1 ADMINISTERING GUANIDINE COMPOUND CAMBRIDGE NEUROSCIENCE, INC. 2001-06-05 US disclosed
US-6174924-B1 Therapeutic guanidines CAMBRIDGE NEUROSCIENCE, INC. 2001-01-16 US disclosed
US-6143791-A NERVOUS SYSTEM DISORDERS CAMBRIDGE NEUROSCIENCE, INC. (US) 2000-11-07 US disclosed
EP-0918460-A1 METHODS OF TREATMENT OF EYE TRAUMA AND DISORDERS CAMBRIDGE NEUROSCIENCE, INC. (US) 1999-06-02 EP disclosed
WO-1999002145-A1 COMBINATION DRUG THERAPIES COMPRISING AMINOGLYCOSIDE ANTIBIOTICS AND N,N'-DISUBSTITUTED GUANIDINES CAMBRIDGE NEUROSCIENCE, INC. (US) 1999-01-21 WO disclosed
WO-1998004131-A1 METHODS OF TREATMENT OF EYE TRAUMA AND DISORDERS CAMBRIDGE NEUROSCIENCE, INC. (US) 1998-02-05 WO disclosed
WO-1995020950-A1 THERAPEUTIC GUANIDINES CAMBRIDGE NEUROSCIENCE, INC. (US) 1995-08-10 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-20070265348-A1 N-(4-sec-butylphenyl)-N-benzylguanidine; modulate, particularly inhibit, the release of neurotransmitter such as glutamate; neurodegenerative disease: Parkinson's, Huntington's, Alzheimer's diseases, Amyotrophic Lateral Sclerosis, Down's Syndrome, epilepsy, atrophy, HIV GAP43, NLN, HTT STAT3 4340/4885ITGB1 4752/4885ITGA4 4782/4885
US-20030027801-A1 Methods of treatment of eye trauma and disorders RBP4, ALDH1A2, RBP1 STAT3 3810/4885ITGB1 1168/4885ITGA4 991/4885

“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.