SCHEMBL3038751

SCHEMBL3038751

C[C](C(=O)O)C1CCCCC1

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
CES2 O00748 1/20 0.50
CES1 P23141 1/20 0.50
HDAC8 Q9BY41 1/20 0.42
HDAC6 Q9UBN7 1/20 0.42
TSHR P16473 2/20 0.41
ALDH1A1 P00352 1/20 0.41
RECQL P46063 1/20 0.40
LMNA P02545 2/20 0.37
MEN1 O00255 1/20 0.37
KMT2A Q03164 1/20 0.37
HSD11B1 P28845 4/20 0.37
GAA P10253 1/20 0.37
HPGD P15428 1/20 0.36
EPHX1 P07099 1/20 0.35
HSD11B2 P80365 2/20 0.35
SRD5A2 P31213 1/20 0.35
HAO1 Q9UJM8 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
SCHEMBL1477840 0.86
SCHEMBL5412612 0.77 CES2 (0.48) CES2CES1HDAC8HDAC6TSHR
Acetic Acid SCHEMBL8655535 0.76 CES2 (0.52) CES2CES1HDAC8HDAC6TSHR
Acetic Acid SCHEMBL2778031 0.76 CES2 (0.52) CES2CES1HDAC8HDAC6TSHR
Acetone SCHEMBL11154504 0.76 CES2 (0.52) CES2CES1HDAC8HDAC6TSHR
SCHEMBL4656363 0.75 CES2 (0.46) CES2CES1HDAC8HDAC6TSHR
SCHEMBL1043598 0.75 CES2 (0.46) CES2CES1HDAC8HDAC6TSHR
SCHEMBL479710 0.75 CES2 (0.46) CES2CES1HDAC8HDAC6TSHR
SCHEMBL2867269 0.75 CES2 (0.46) CES2CES1HDAC8HDAC6TSHR
SCHEMBL479450 0.75 CES2 (0.46) CES2CES1HDAC8HDAC6TSHR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0643059-A1 3-(3-Pyridinyl)-1H-indoles as thromboxane A2 synthetase inhibitors Pfizer Limited (GB) 1995-03-15 EP claimed
EP-0594588-A1 CYCLOALKYL-SUBSTITUTED GLUTARAMIDE ANTIHYPERTENSIVE AGENTS Pfizer Limited (GB) 1994-05-04 EP claimed
EP-0358398-B1 CYCLOALKYL-SUBSTITUTED GLUTARAMIDE ANTIHYPERTENSIVE AGENTS Pfizer Limited (GB) 1993-03-10 EP claimed
WO-1991013054-A1 CYCLOALKYL-SUBSTITUTED GLUTARAMIDE ANTIHYPERTENSIVE AGENTS PFIZER LIMITED (GB) 1991-09-05 WO claimed
EP-0358398-A1 Cycloalkyl-substituted glutaramide antihypertensive agents Pfizer Limited (GB) 1990-03-14 EP claimed
EP-2149563-B9 NOVEL PYRIMIDINE COMPOUND HAVING DIBENZYLAMINE STRUCTURE, AND MEDICINE COMPRISING THE COMPOUND KOWA CO (JP) 2015-04-22 EP disclosed
EP-2149563-B1 NOVEL PYRIMIDINE COMPOUND HAVING DIBENZYLAMINE STRUCTURE, AND MEDICINE COMPRISING THE COMPOUND KOWA CO (JP) 2015-01-07 EP disclosed
US-7659271-B2 Pyrimidine compound having dibenzylamine structure and medicament comprising the same KOWA COMPANY, LTD. (JP) 2010-02-09 US disclosed
EP-2149563-A1 NOVEL PYRIMIDINE COMPOUND HAVING DIBENZYLAMINE STRUCTURE, AND MEDICINE COMPRISING THE COMPOUND Kowa Company. Ltd. (JP) 2010-02-03 EP disclosed
US-20090082352-A1 N-{1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-N-({2-[(cyclopentylmethyl)(ethyl)amino]-5-(trifluoromethyl)phenyl}methyl)-5-[2-(methylthio)ethoxy]pyrimidin-2-amine; inhibitory activity on cholesterol ester transfer protein (CETP) KOWA COMPANY, LTD. (JP) 2009-03-26 US disclosed
EP-0643059-A1 3-(3-Pyridinyl)-1H-indoles as thromboxane A2 synthetase inhibitors Pfizer Limited (GB) 1995-03-15 EP disclosed
EP-0594588-A1 CYCLOALKYL-SUBSTITUTED GLUTARAMIDE ANTIHYPERTENSIVE AGENTS Pfizer Limited (GB) 1994-05-04 EP disclosed
EP-0558656-A1 NEW METHODS FOR THE CATALYTIC REDUCTION OF ORGANIC SUBSTRATES. MASSACHUSETTS INST TECHNOLOGY (US) 1993-09-08 EP disclosed
EP-0358398-B1 CYCLOALKYL-SUBSTITUTED GLUTARAMIDE ANTIHYPERTENSIVE AGENTS Pfizer Limited (GB) 1993-03-10 EP disclosed
WO-1992009545-A2 NEW METHODS FOR THE CATALYTIC REDUCTION OF ORGANIC SUBSTRATES MASSACHUSETTS INSTITUTE OF TECHNOLOGY (US) 1992-06-11 WO disclosed
WO-1991013054-A1 CYCLOALKYL-SUBSTITUTED GLUTARAMIDE ANTIHYPERTENSIVE AGENTS PFIZER LIMITED (GB) 1991-09-05 WO disclosed
US-4975444-A INHIBITORS OF ANGIORENSIN-CONVERTING ENZYME AS WELL AS A ENDOPEPTIDASE; CARDIOTONIC AGENTS; GLAUCOMA; DIURETICS PFIZER INC. (US) 1990-12-04 US disclosed
EP-0358398-A1 Cycloalkyl-substituted glutaramide antihypertensive agents Pfizer Limited (GB) 1990-03-14 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 (1 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-20090082352-A1 N-{1-[3,5-bis(trifluoromethyl)phenyl]ethyl}-N-({2-[(cyclopentylmethyl)(ethyl)amino]-5-(trifluoromethyl)phenyl}methyl)-5-[2-(methylthio)ethoxy]pyrimidin-2-amine; inhibitory activity on cholesterol ester transfer protein (CETP) CETP, NPC1L1, MTTP CES2 88/4885CES1 7/4885HDAC8 3175/4885

“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.