SCHEMBL4044174

SCHEMBL4044174

CC(C)OC(=O)C(C)CO

nearest known ligand 0.43

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TSHR P16473 3/20 0.43
LMNA P02545 2/20 0.35
HCAR2 Q8TDS4 1/20 0.34
PRKCA P17252 2/20 0.34
CYP4F2 P78329 1/20 0.34
CYP4A11 Q02928 1/20 0.34
TDP1 Q9NUW8 1/20 0.32
ALDH1A1 P00352 1/20 0.32
THRB P10828 1/20 0.32
CYP2C9 P11712 1/20 0.32
CYP2C19 P33261 1/20 0.32
HSD17B10 Q99714 1/20 0.32
CA12 O43570 2/20 0.31
CA1 P00915 2/20 0.31
CA2 P00918 2/20 0.31
CA7 P43166 2/20 0.31
CA9 Q16790 2/20 0.31
CA14 Q9ULX7 2/20 0.31

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
SCHEMBL18270563 0.80 TSHR (0.40) TSHRLMNAHCAR2CYP4F2CYP4A11
SCHEMBL18270601 0.80 TSHR (0.40) TSHRLMNAHCAR2CYP4F2CYP4A11
SCHEMBL6738198 0.80 TSHR (0.40) TSHRLMNAHCAR2CYP4F2CYP4A11
SCHEMBL6743393 0.79 TSHR (0.43) TSHRLMNAHCAR2CYP4F2CYP4A11
SCHEMBL580557 0.79 TSHR (0.43) TSHRLMNAHCAR2ALDH1A1HSD17B10
SCHEMBL17617132 0.79 TSHR (0.43) TSHRLMNAHCAR2ALDH1A1HSD17B10
SCHEMBL13541326 0.79 TSHR (0.43) TSHRLMNAHCAR2ALDH1A1HSD17B10
SCHEMBL1866475 0.79 TSHR (0.43) TSHRLMNAHCAR2ALDH1A1HSD17B10
SCHEMBL6741820 0.78 MAPT (0.40) TSHRPRKCA
SCHEMBL14084925 0.78 GABRR1 (0.33) PRKCAALDH1A1THRBCYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1546150-B1 PYRROLE DERIVATIVES AS INHIBITORS OF CYTEINE PROTEASES AMURA THERAPEUTICS LTD (GB) 2009-03-04 EP claimed
US-20180127417-A1 INTERMEDIATES FOR PREPARING CGRP RECEPTOR ANTAGONISTS MERCK SHARP & DOHME CORP. (US) 2018-05-10 US disclosed
US-9850246-B2 Process for making CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2017-12-26 US disclosed
US-9487523-B2 Process for making CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2016-11-08 US disclosed
US-20160130273-A1 Process for Making CGRP Receptor Antagonists MERCK SHARP & DOHME CORP. (US) 2016-05-12 US disclosed
US-9174989-B2 Process for making CGRP receptor antagonists MERCK SHARP & DOHME CORP. (US) 2015-11-03 US disclosed
US-7547501-B2 Photoactive compounds AZ ELECTRONIC MATERIALS USA CORP. (US) 2009-06-16 US disclosed
US-20080085463-A1 PHOTOACTIVE COMPOUNDS AZ ELECTRONICS MATERIALS USA CORP. 2008-04-10 US disclosed
US-20040043903-A1 Herbicides; applying to plants BASF AKTIENGESELLSCHAFT (DE) 2004-03-04 US disclosed
US-20040023807-A1 3-Arylisothiazoles and their use as herbicides BASF AKTIENGESELLSCHAFT (DE) 2004-02-05 US disclosed
US-20030216257-A1 1-aryl-4-alkyl halide-2(1h)-pyridones and their use as herbicides BASF AKTIENGESELLSCHAFT (DE) 2003-11-20 US disclosed
EP-1289970-A1 3-ARYLISOTHIAZOLES AND THEIR USE AS HERBICIDES BASF AKTIENGESELLSCHAFT (DE) 2003-03-12 EP disclosed
WO-2001087863-A1 3-ARYLISOTHIAZOLES AND THEIR USE AS HERBICIDES BASF AKTIENGESELLSCHAFT (DE) 2001-11-22 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 (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-20040023807-A1 3-Arylisothiazoles and their use as herbicides DDT, HAX1, SULT1E1 TSHR 762/4885LMNA 4564/4885HCAR2 2345/4885
US-20040043903-A1 Herbicides; applying to plants DDT, DRD1, DRD4 TSHR 1003/4885LMNA 4573/4885HCAR2 1423/4885
US-20180127417-A1 INTERMEDIATES FOR PREPARING CGRP RECEPTOR ANTAGONISTS CALCR, CALCRL, VIPR1 TSHR 430/4885LMNA 959/4885HCAR2 27/4885
US-20030216257-A1 1-aryl-4-alkyl halide-2(1h)-pyridones and their use as herbicides CYP1B1, DDT, CYP1A1 TSHR 706/4885LMNA 3218/4885HCAR2 704/4885
US-20160130273-A1 Process for Making CGRP Receptor Antagonists CALCR, CALCRL, VIPR1 TSHR 527/4885LMNA 1635/4885HCAR2 25/4885

“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.