SCHEMBL3076838

SCHEMBL3076838

COCOc1cccc(C2CO2)c1

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.45
CYP3A4 P08684 2/20 0.45
HIF1A Q16665 2/20 0.45
ALDH1A1 P00352 1/20 0.45
TP53 P04637 1/20 0.45
SMN1; SMN2 Q16637 1/20 0.45
HTR2C P28335 3/20 0.41
HTR2A P28223 2/20 0.41
HTR2B P41595 2/20 0.41
PARP1 P09874 1/20 0.41
ADRA1A P35348 3/20 0.40
LMNA P02545 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C19 P33261 1/20 0.39
HTR1A P08908 2/20 0.38
ADRA1D P25100 1/20 0.38
DRD2 P14416 1/20 0.38
NPY1R P25929 1/20 0.37
CYP19A1 P11511 1/20 0.36

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
SCHEMBL18808320 0.83 TP53 (0.49) TSHRCYP3A4HIF1AALDH1A1TP53
SCHEMBL6781013 0.83 ROR1 (0.39) TSHRCYP3A4HIF1AALDH1A1TP53
SCHEMBL6317619 0.82 TSHR (0.44) TSHRCYP3A4HIF1AALDH1A1TP53
SCHEMBL6493903 0.81 HTR2C (0.54) TSHRHTR2CHTR2AHTR2BPARP1
SCHEMBL936624 0.81 HTR2C (0.54) TSHRHTR2CHTR2AHTR2BPARP1
SCHEMBL7784267 0.81 HTR2C (0.54) TSHRHTR2CHTR2AHTR2BPARP1
SCHEMBL8303700 0.80 ALDH1A1 (0.40) TSHRCYP3A4HIF1AALDH1A1TP53
SCHEMBL767828 0.77 CYP3A4 (0.39) TSHRCYP3A4HIF1AALDH1A1TP53
SCHEMBL10434809 0.77 HTR2C (0.50) HTR2CADRA1AHTR1AADRA1DDRD2
SCHEMBL1607526 0.76 MAOB (0.48) TSHRCYP3A4HIF1AALDH1A1TP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100222257-A1 SUBSTITUTED PHENETHYLAMINES AUSPEX PHARMACEUTICALS, INC. (US) 2010-09-02 US disclosed
US-20100222257-A1 SUBSTITUTED PHENETHYLAMINES AUSPEX PHARMACEUTICALS, INC. (US) 2010-09-02 US disclosed
US-20100222257-A1 SUBSTITUTED PHENETHYLAMINES AUSPEX PHARMACEUTICALS, INC. (US) 2010-09-02 US disclosed
US-7745665-B2 Substituted phenethylamines AUSPEX PHARMACEUTICALS, INC. (US) 2010-06-29 US disclosed
US-7745665-B2 Substituted phenethylamines AUSPEX PHARMACEUTICALS, INC. (US) 2010-06-29 US disclosed
US-7745665-B2 Substituted phenethylamines AUSPEX PHARMACEUTICALS, INC. (US) 2010-06-29 US disclosed
WO-2008151179-A2 SUBSTITUTED PHENETHYLAMINES AUSPEX PHARMACEUTICALS, INC. (US) 2008-12-11 WO disclosed
WO-2008151179-A2 SUBSTITUTED PHENETHYLAMINES AUSPEX PHARMACEUTICALS, INC. (US) 2008-12-11 WO disclosed
US-20080300316-A1 isotopically enriched phenylephrine derivatives, used for the treatment and/or management of nasal congestion, headaches, asthma, chronic obstructive pulmonary diseases, ischemia, hypotension, and/or any disorder ameliorated by modulating alpha-adrenergic receptors AUSPEX PHARMACEUTICALS, INC. (US) 2008-12-04 US disclosed
US-20080300316-A1 isotopically enriched phenylephrine derivatives, used for the treatment and/or management of nasal congestion, headaches, asthma, chronic obstructive pulmonary diseases, ischemia, hypotension, and/or any disorder ameliorated by modulating alpha-adrenergic receptors AUSPEX PHARMACEUTICALS, INC. (US) 2008-12-04 US disclosed
US-20080300316-A1 isotopically enriched phenylephrine derivatives, used for the treatment and/or management of nasal congestion, headaches, asthma, chronic obstructive pulmonary diseases, ischemia, hypotension, and/or any disorder ameliorated by modulating alpha-adrenergic receptors AUSPEX PHARMACEUTICALS, INC. (US) 2008-12-04 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 (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-20080300316-A1 isotopically enriched phenylephrine derivatives, used for the treatment and/or management of nasal congestion, headaches, asthma, chronic obstructive pulmonary diseases, ischemia, hypotension, and/or any disorder ameliorated by modulating alpha-adrenergic receptors ADRB1, ADRB2, ADRA1A TSHR 1260/4885CYP3A4 774/4885HIF1A 86/4885
US-20100222257-A1 SUBSTITUTED PHENETHYLAMINES ADRB1, ADRA2C, ADRB2 TSHR 620/4885CYP3A4 98/4885HIF1A 932/4885

“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.