SCHEMBL3612221

SCHEMBL3612221

CC(C)(C)c1cc(O)c(CN)cc1Br

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALOX15 P16050 5/20 0.45
▸ ALDH1A1 P00352 5/20 0.45
▸ SMN1; SMN2 Q16637 3/20 0.45
▸ CYP1A2 P05177 2/20 0.45
▸ KDM4E B2RXH2 1/20 0.45
▸ MAPT P10636 1/20 0.45
▸ ATP2A2 P16615 1/20 0.45
▸ ATP2A3 Q93084 1/20 0.45
▸ LMNA P02545 2/20 0.35
▸ CYP3A4 P08684 2/20 0.35
▸ HPGD P15428 2/20 0.35
▸ TP53 P04637 1/20 0.35
▸ CYP2C9 P11712 3/20 0.34
▸ TYR P14679 2/20 0.34
▸ HSD17B10 Q99714 2/20 0.34
▸ NR1I2 O75469 1/20 0.34
▸ MIF P14174 1/20 0.34
▸ HTT P42858 1/20 0.34
▸ NFE2L2 Q16236 1/20 0.34
▸ HSPA5 P11021 2/20 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
SCHEMBL27465722 0.84 ALDH1A1 (0.52) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL16736855 0.83 ALOX15 (0.46) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL16736747 0.80 HMGCR (0.44) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL27997231 0.79 ALDH1A1 (0.46) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL27742431 0.78 ALOX15 (0.45) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL16736829 0.77 TYR (0.46) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL6223425 0.76 ALOX15 (0.56) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL16736821 0.76 ALOX15 (0.71) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL27435373 0.75 ALOX15 (0.42) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E
SCHEMBL27942983 0.75 ALOX15 (0.42) ALOX15ALDH1A1SMN1; SMN2CYP1A2KDM4E

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
EP-1517879-A4 AMINOALKYLPHENOLS, METHODS OF USING AND MAKING THE SAME MERCK & CO INC (US) 2006-09-13 — — EP claimed
US-20050234265-A1 Aminoalkylphenols, methods of using and making the same MERCK SHARP & DOHME LLC 2005-10-20 — — US claimed
EP-1517879-A1 AMINOALKYLPHENOLS, METHODS OF USING AND MAKING THE SAME Merck & Co., Inc. (US) 2005-03-30 — — EP claimed
WO-2004000783-A1 AMINOALKYLPHENOLS, METHODS OF USING AND MAKING THE SAME MERCK & CO., INC. (US) 2003-12-31 — — WO claimed
US-7834062-B2 Aminoalkylphenols, methods of using and making the same MERCK SHARP & DOHME CORP. (US) 2010-11-16 — — US disclosed
US-20090298949-A1 AMINOALKYLPHENOLS, METHODS OF USING AND MAKING THE SAME MERCK SHARP & DOHME LLC 2009-12-03 — — US disclosed
US-7589127-B2 Aminoalkylphenols, methods of using and making the same MERCK & CO., INC. (US) 2009-09-15 — — US disclosed
EP-1517879-A4 AMINOALKYLPHENOLS, METHODS OF USING AND MAKING THE SAME MERCK & CO INC (US) 2006-09-13 — — EP disclosed
US-20050234265-A1 Aminoalkylphenols, methods of using and making the same MERCK SHARP & DOHME LLC 2005-10-20 — — US disclosed
EP-1517879-A1 AMINOALKYLPHENOLS, METHODS OF USING AND MAKING THE SAME Merck & Co., Inc. (US) 2005-03-30 — — EP disclosed
WO-2004000783-A1 AMINOALKYLPHENOLS, METHODS OF USING AND MAKING THE SAME MERCK & CO., INC. (US) 2003-12-31 — — 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-20090298949-A1 AMINOALKYLPHENOLS, METHODS OF USING AND MAKING THE SAME NPEPPS, PHOSPHO1, LNPEP ALOX15 1248/4885ALDH1A1 1120/4885SMN1; SMN2 4604/4885
US-20050234265-A1 Aminoalkylphenols, methods of using and making the same NPEPPS, PHOSPHO1, LNPEP ALOX15 1248/4885ALDH1A1 1120/4885SMN1; SMN2 4604/4885

“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.

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