SCHEMBL531072

SCHEMBL531072

Cc1ccc(C(O)C[N+](=O)[O-])cc1

nearest known ligand 0.68

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 8/20 0.68
MAPT P10636 6/20 0.49
HSP90AA1 P07900 2/20 0.49
MAPK1 P28482 1/20 0.49
AGTR1 P30556 1/20 0.49
ATM Q13315 1/20 0.49
NPSR1 Q6W5P4 1/20 0.49
TDP1 Q9NUW8 1/20 0.49
HPGD P15428 1/20 0.48
SMN1; SMN2 Q16637 1/20 0.48
KDM4E B2RXH2 4/20 0.43
GAA P10253 3/20 0.43
LMNA P02545 2/20 0.43
HTT P42858 2/20 0.43
CNR1 P21554 1/20 0.43
ACHE P22303 1/20 0.42
HSD17B10 Q99714 1/20 0.42
MEN1 O00255 1/20 0.42
APAF1 O14727 1/20 0.42
TDP2 O95551 1/20 0.42

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
SCHEMBL27807831 0.82 ALDH1A1 (0.70) ALDH1A1MAPTTDP1SMN1; SMN2KDM4E
SCHEMBL27807830 0.82 ALDH1A1 (0.70) ALDH1A1MAPTTDP1SMN1; SMN2KDM4E
SCHEMBL10037547 0.81 ALDH1A1 (0.46) ALDH1A1MAPTHSP90AA1MAPK1AGTR1
SCHEMBL28826475 0.81 ALDH1A1 (1.00) ALDH1A1MAPTNPSR1SMN1; SMN2KDM4E
SCHEMBL2461328 0.81 ALDH1A1 (0.68) ALDH1A1MAPTHSP90AA1ATMHPGD
SCHEMBL4242515 0.81 ALDH1A1 (1.00) ALDH1A1MAPTNPSR1SMN1; SMN2KDM4E
SCHEMBL2461281 0.81 ALDH1A1 (0.68) ALDH1A1MAPTHSP90AA1ATMHPGD
SCHEMBL6782597 0.81 ALDH1A1 (0.68) ALDH1A1MAPTKDM4ELMNACNR1
SCHEMBL28826474 0.81 ALDH1A1 (0.68) ALDH1A1MAPTKDM4ELMNACNR1
SCHEMBL28055414 0.81 ALDH1A1 (0.68) ALDH1A1MAPTHSP90AA1ATMHPGD

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20160075724-A1 CETP Inhibitors MERCK SHARP & DOHME (US) 2016-03-17 US disclosed
US-20160075724-A1 CETP Inhibitors MERCK SHARP & DOHME (US) 2016-03-17 US disclosed
US-20140221383-A1 CETP INHIBITORS MERCK SHARP & DOHME CORP. (US) 2014-08-07 US disclosed
US-20140221383-A1 CETP INHIBITORS MERCK SHARP & DOHME CORP. (US) 2014-08-07 US disclosed
US-20140221383-A1 CETP INHIBITORS MERCK SHARP & DOHME CORP. (US) 2014-08-07 US disclosed
US-8735435-B2 CETP inhibitors MERCK SHARP & DOHME CORP. (US) 2014-05-27 US disclosed
US-8735435-B2 CETP inhibitors MERCK SHARP & DOHME CORP. (US) 2014-05-27 US disclosed
US-8735435-B2 CETP inhibitors MERCK SHARP & DOHME CORP. (US) 2014-05-27 US disclosed
EP-1765793-B1 ANACETRAPIB AND OTHER CETP INHIBITPRS MERCK SHARP & DOHME (US) 2012-09-26 EP disclosed
EP-1765793-B1 ANACETRAPIB AND OTHER CETP INHIBITPRS MERCK SHARP & DOHME (US) 2012-09-26 EP disclosed
US-20080119476-A1 Cetp Inhibitors ALI AMJAD 2008-05-22 US disclosed
US-20080119476-A1 Cetp Inhibitors ALI AMJAD 2008-05-22 US disclosed
US-20080119476-A1 Cetp Inhibitors ALI AMJAD 2008-05-22 US disclosed
EP-1765793-A1 CETP INHIBITORS Merck and Co., Inc. (US) 2007-03-28 EP disclosed
US-20060040999-A1 CETP inhibitors MERCK SHARP & DOHME LLC 2006-02-23 US disclosed
WO-2006014357-A1 CETP INHIBITORS MERCK & CO., INC. (US) 2006-02-09 WO disclosed
WO-2006014413-A1 CETP INHIBITORS MERCK & CO., INC. (US) 2006-02-09 WO disclosed
US-6686505-B2 HYDROGENATION OF NITRO KETONE OR CYANO KETONE IN PRESENCE OF TRANSITION METAL COMPOUND CATALYST; AMINATION KANTO KAGUKU KABUSHIKI KAISHA (JP) 2004-02-03 US disclosed
US-20030171592-A1 Process for producing optically active amino alcohols and intermediates therefore KANTO KAGAKU KABUSHIKI KAISHA (JP) 2003-09-11 US disclosed
EP-1308435-A2 Process for producing optically active amino alcohols Kanto Kagaku Kabushiki Kaisha (JP) 2003-05-07 EP 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 (5 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-20140221383-A1 CETP INHIBITORS CETP, APOB, MTTP ALDH1A1 3887/4885MAPT 3011/4885HSP90AA1 4558/4885
US-20060040999-A1 CETP inhibitors CETP, APOB, MTTP ALDH1A1 3887/4885MAPT 3011/4885HSP90AA1 4558/4885
US-20030171592-A1 Process for producing optically active amino alcohols and intermediates therefore ADH1A, NOS1, ADH5 ALDH1A1 151/4885MAPT 1704/4885HSP90AA1 3649/4885
US-20080119476-A1 Cetp Inhibitors CETP, APOB, MTTP ALDH1A1 3887/4885MAPT 3011/4885HSP90AA1 4558/4885
US-20160075724-A1 CETP Inhibitors CETP, APOB, MTTP ALDH1A1 3887/4885MAPT 3011/4885HSP90AA1 4558/4885

“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.