SCHEMBL4092902

SCHEMBL4092902

COc1cc(C(O)[C@H](N)C(=O)O)ccc1O

nearest known ligand 0.78

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ACHE P22303 2/20 0.78
BLM P54132 3/20 0.68
TSHR P16473 2/20 0.68
NPSR1 Q6W5P4 1/20 0.68
NR1I2 O75469 1/20 0.67
PTGS1 P23219 1/20 0.67
ADRA1A P35348 1/20 0.67
LMNA P02545 1/20 0.67
TDP1 Q9NUW8 1/20 0.67
NFKB1 P19838 1/20 0.55
PMP22 Q01453 1/20 0.54
GAA P10253 1/20 0.53
CYP3A4 P08684 1/20 0.53
HTT P42858 1/20 0.49
MEN1 O00255 2/20 0.47
KMT2A Q03164 2/20 0.47
SLC22A3 O75751 1/20 0.47
BCHE P06276 1/20 0.47
TYR P14679 1/20 0.47
TUBB4A P04350 2/20 0.47

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
SCHEMBL7611352 1.00 ACHE (0.78) ACHEBLMTSHRNPSR1NR1I2
SCHEMBL7428417 0.88 ACHE (1.00) ACHEBLMTSHRNPSR1NR1I2
SCHEMBL7427390 0.88 ACHE (1.00) ACHEBLMTSHRNPSR1NR1I2
SCHEMBL5278538 0.86 BLM (0.65) ACHEBLMTSHRNPSR1NR1I2
SCHEMBL10042341 0.85 ACHE (0.78) ACHEBLMTSHRNPSR1NR1I2
Acetic Acid SCHEMBL7438982 0.85 ACHE (0.94) ACHEBLMTSHRNPSR1NR1I2
SCHEMBL3653388 0.83 BLM (0.69) ACHEBLMTSHRNPSR1TDP1
SCHEMBL7901872 0.82 TSHR (0.68) ACHEBLMTSHRNPSR1NFKB1
Water SCHEMBL11670111 0.81 BLM (0.67) ACHEBLMTSHRNPSR1TDP1
SCHEMBL140947 0.81 TSHR (1.00) ACHEBLMTSHRNPSR1NFKB1

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
US-20020013312-A1 Antidepressant effect of norepinephrine uptake 2 inhibitors and combined medications including them PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2002-01-31 US claimed
US-20090221552-A1 Methods for the Treatment of ADHD and Related Disorders THE MCLEAN HOSPITAL CORPORATION (US) 2009-09-03 US disclosed
US-20090203607-A1 Method And Compositions For Simultaneously Regulating Memory And Mood BRC OPERATIONS PTY LIMITED (AU) 2009-08-13 US disclosed
WO-2008019431-A1 METHOD AND COMPOSITIONS FOR SIMULTANEOUSLY REGULATING MEMORY AND MOOD BRC OPERATIONS PTY LIMITED (AU) 2008-02-21 WO disclosed
WO-2007100777-A2 METHODS FOR THE TREATMENT OF ADHD AND RELATED DISORDERS THE MCLEAN HOSPITAL CORPORATION (US) 2007-09-07 WO disclosed
US-20050159419-A1 Compositions of a cyclooxygenase-2 selective inhibitor and a central nervous system stimulant for the treatment of central nervous system damage PHARMACIA CORPORATION (US) 2005-07-21 US disclosed
WO-2004103283-A2 COMPOSITIONS OF A CYCLOOXYGENASE-2 SELECTIVE INHIBITOR AND A CENTRAL NERVOUS SYSTEM STIMULANT FOR THE TREATMENT OF CENTRAL NERVOUS SYSTEM DAMAGE PHARMACIA CORPORATION (US) 2004-12-02 WO disclosed
US-6403645-B2 Antidepressant effect of norepinephrine uptake 2 inhibitors and combined medications including them PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2002-06-11 US disclosed
US-6403645-B2 Antidepressant effect of norepinephrine uptake 2 inhibitors and combined medications including them PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2002-06-11 US disclosed
US-20020013312-A1 Antidepressant effect of norepinephrine uptake 2 inhibitors and combined medications including them PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2002-01-31 US disclosed
US-20020013312-A1 Antidepressant effect of norepinephrine uptake 2 inhibitors and combined medications including them PRESIDENT AND FELLOWS OF HARVARD COLLEGE 2002-01-31 US 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-20050159419-A1 Compositions of a cyclooxygenase-2 selective inhibitor and a central nervous system stimulant for the treatment of central nervous system damage GAP43, PTGS2, CNR2 ACHE 4/4885BLM 1628/4885TSHR 3373/4885
US-20090221552-A1 Methods for the Treatment of ADHD and Related Disorders SLC6A3, SLC6A2, SLC6A4 ACHE 159/4885BLM 3551/4885TSHR 2273/4885

“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.