SCHEMBL6449578

SCHEMBL6449578

CC1=CCCC(C)(C)C1Cc1cnc[nH]1

nearest known ligand 0.42

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
HRH4 Q9H3N8 7/20 0.42
HTR3A P46098 1/20 0.42
HRH3 Q9Y5N1 12/20 0.41
CHRM2 P08172 1/20 0.37
CHRM4 P08173 1/20 0.37
CHRM5 P08912 1/20 0.37
CHRM1 P11229 1/20 0.37
CHRM3 P20309 1/20 0.37
ADRA1D P25100 2/20 0.35
ALDH1A1 P00352 1/20 0.35
CYP3A4 P08684 1/20 0.35
ALOX15 P16050 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
PKM P14618 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
SCHEMBL6448175 0.73 HRH4 (0.50) HRH4HTR3AHRH3CHRM2CHRM4
SCHEMBL22737165 0.68 ALOX15 (0.41) ALDH1A1CYP3A4ALOX15TDP1
SCHEMBL9410639 0.68 ALOX15 (0.44) ALDH1A1CYP3A4ALOX15TDP1
SCHEMBL11800993 0.68 ALOX15 (0.41) ALDH1A1CYP3A4ALOX15TDP1
SCHEMBL31502588 0.65 ALOX15 (0.39) ALDH1A1CYP3A4ALOX15TDP1
SCHEMBL4447005 0.64 ALOX15 (0.42) ALDH1A1CYP3A4ALOX15TDP1
SCHEMBL1305568 0.64 ALOX15 (0.44) ALDH1A1CYP3A4ALOX15TDP1
SCHEMBL9955063 0.64 ALOX15 (0.38) ALDH1A1CYP3A4ALOX15TDP1
SCHEMBL20262288 0.63 ALOX15 (0.40) ALDH1A1CYP3A4ALOX15TDP1
SCHEMBL8656171 0.63 ALOX15 (0.47) ALDH1A1CYP3A4ALOX15TDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1104407-B1 COMPOUNDS AS SELECTIVE AGONISTS AT ALPHA 2B OR 2B/2C ADRENERGIC RECEPTORS ALLERGAN INC (US) 2004-12-01 EP claimed
EP-1370533-B1 IMIDIAZOLE DERIVATIVES AND THEIR USE AS AGONISTS SELECTIVE AT ALPHA 2B OR 2B/2C ADRENERGIC RECEPTORS ALLERGAN INC (US) 2015-05-06 EP disclosed
US-6841684-B2 For therapy of chronic pain, glaucoma or elevated intraocular pressure and other diseases with substantially reduced cardiovascular or sedative side effects ALLERGAN, INC. (US) 2005-01-11 US disclosed
EP-1104407-B1 COMPOUNDS AS SELECTIVE AGONISTS AT ALPHA 2B OR 2B/2C ADRENERGIC RECEPTORS ALLERGAN INC (US) 2004-12-01 EP disclosed
US-20030023098-A1 Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B/2C adrenergic receptors ALLERGAN SALES, INC. 2003-01-30 US disclosed
US-20020156076-A1 Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B / 2C adrenergic receptors ALLERGAN SALES, INC. 2002-10-24 US disclosed
US-6329369-B1 ANALGESICS FOR TREATING GLAUCOMA OR ELEVATED PRESSURE AND OTHER DISEASES WITH REDUCED SIDE EFFECTS BY TREATING A MAMMAL IN NEED THEREOF AN AGONIST OF ALPHA 2B OR ALPHA 2B/2C ADRENERGIC RECEPTOR ALLERGAN SALES, INC. 2001-12-11 US disclosed
EP-1104407-A1 COMPOUNDS AS SELECTIVE AGONISTS AT ALPHA 2B OR 2B/2C ADRENERGIC RECEPTORS Allergan Sales, Inc. (US) 2001-06-06 EP disclosed
WO-2001000586-A1 COMPOUNDS AS SELECTIVE AGONISTS AT ALPHA 2B OR 2B/2C ADRENERGIC RECEPTORS ALLERGAN SALES, INC. (US) 2001-01-04 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-20030023098-A1 Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B/2C adrenergic receptors ADRA2B, ADRB2, ADRA2C HRH4 540/4885HTR3A 25/4885HRH3 773/4885
US-20020156076-A1 Compounds and method of treatment having agonist-like activity selective at alpha 2B or 2B / 2C adrenergic receptors ADRB2, ADRB1, ADRA2B HRH4 76/4885HTR3A 97/4885HRH3 99/4885

“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.