SCHEMBL3622829

SCHEMBL3622829

CCOC(=O)CCNCc1c(O)cc(C(C)(C)C)cc1C(C)(C)C

nearest known ligand 0.38

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
NR5A2 O00482 1/20 0.38
NR5A1 Q13285 1/20 0.38
HMGCR P04035 2/20 0.35
POLB P06746 1/20 0.35
LTA4H P09960 2/20 0.34
MAPT P10636 2/20 0.34
CNR2 P34972 1/20 0.34
NR1I2 O75469 1/20 0.34
LMNA P02545 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
NLRP3 Q96P20 1/20 0.34
ALDH1A1 P00352 1/20 0.33
HPGD P15428 1/20 0.33
KMT2A Q03164 1/20 0.33
CYP1A2 P05177 1/20 0.33
CYP3A4 P08684 1/20 0.33
CYP2C19 P33261 1/20 0.33

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
SCHEMBL3625966 0.86 NR5A2 (0.36) NR5A2NR5A1KMT2A
SCHEMBL3624919 0.83 NR5A2 (0.39) NR5A2NR5A1
SCHEMBL3619585 0.80 NR5A2 (0.42) NR5A2NR5A1MAPTNR1I2LMNA
SCHEMBL3617344 0.78 NR5A2 (0.49) NR5A2NR5A1POLBMAPTSMN1; SMN2
SCHEMBL3621214 0.77 GSR (0.54) NR5A2NR5A1MAPTNR1I2LMNA
SCHEMBL3618691 0.77 NR5A2 (0.38) NR5A2NR5A1MAPTNR1I2LMNA
SCHEMBL3624485 0.76 NR5A2 (0.44) NR5A2NR5A1MAPTCNR2LMNA
SCHEMBL3614442 0.76 NR5A2 (0.44) NR5A2NR5A1MAPTCNR2LMNA
SCHEMBL3619703 0.76 NR5A2 (0.44) NR5A2NR5A1MAPTCNR2LMNA
SCHEMBL3621104 0.74 CYP2C19 (0.37) NR5A2NR5A1MAPTLMNASMN1; SMN2

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 NR5A2 4732/4885NR5A1 4748/4885HMGCR 3623/4885
US-20050234265-A1 Aminoalkylphenols, methods of using and making the same NPEPPS, PHOSPHO1, LNPEP NR5A2 4732/4885NR5A1 4748/4885HMGCR 3623/4885

“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.