SCHEMBL5546003

SCHEMBL5546003

CC(C)(C)C(=O)OCc1cc(C#N)ccc1C(O)c1ccc(F)cc1

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NPC1 O15118 1/20 0.37
CASP3 P42574 1/20 0.37
RAB9A P51151 1/20 0.37
SENP8 Q96LD8 1/20 0.37
SENP7 Q9BQF6 1/20 0.37
SENP6 Q9GZR1 1/20 0.37
L3MBTL1 Q9Y468 1/20 0.37
ELANE P08246 1/20 0.36
EPHX2 P34913 4/20 0.35
TBXA2R P21731 4/20 0.35
PRKCA P17252 1/20 0.34
PRKCD Q05655 1/20 0.34
MGLL Q99685 1/20 0.33
CYP2C9 P11712 1/20 0.33
CYP2C19 P33261 1/20 0.33
CYP2J2 P51589 1/20 0.33
TOP2A P11388 1/20 0.33
TOP2B Q02880 1/20 0.33
NSD2 O96028 1/20 0.33
KDM4E B2RXH2 1/20 0.32

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
SCHEMBL7029858 0.81 TBXA2R (0.32) NPC1CASP3RAB9ASENP8SENP7
SCHEMBL5544419 0.78 MAPK14 (0.39) NPC1CASP3RAB9ASENP8SENP7
SCHEMBL907710 0.77 EPHX2 (0.38) EPHX2MGLLTOP2ATOP2BKDM4E
Formaldehyde SCHEMBL5544617 0.76 MAPK14 (0.38) NPC1CASP3RAB9ASENP8SENP7
SCHEMBL7411090 0.76 NPC1 (0.32) NPC1CASP3RAB9ASENP8SENP7
SCHEMBL5549490 0.72 NSD2 (0.36) NPC1CASP3RAB9ASENP8SENP7
SCHEMBL1361477 0.72 SLC6A4 (0.37) NPC1CASP3RAB9ASENP8SENP7
SCHEMBL2347668 0.69 EPHX2 (0.32) EPHX2TBXA2RCYP2C9CYP2C19CYP2J2
SCHEMBL4085361 0.69 TOP2A (0.40) EPHX2MGLLTOP2ATOP2BKDM4E
SCHEMBL14255710 0.69 EPHX2 (0.40) EPHX2TBXA2RMGLLCYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1298124-B1 Method For the Preparation of Citalopram LUNDBECK & CO AS H (DK) 2007-02-28 EP disclosed
EP-1228056-B1 METHOD FOR THE PREPARATION OF CITALOPRAM LUNDBECK & CO AS H (DK) 2004-09-22 EP disclosed
EP-1298124-A1 Method For the Preparation of Citalopram H. Lundbeck A/S (DK) 2003-04-02 EP disclosed
US-20020177722-A1 Method for the preparation of citalopram H. LUNDBECK A/S (DK) 2002-11-28 US disclosed
EP-1228056-A2 METHOD FOR THE PREPARATION OF CITALOPRAM H. LUNDBECK A/S (DK) 2002-08-07 EP disclosed
US-6407267-B1 USING GRIGNARD REAGENT; ANTIDEPRESSANT H. LUNDBECK A/S (DK) 2002-06-18 US disclosed
US-20020035277-A1 Method for the preparation of citalopram H. LUNDBECK A/S (DK) 2002-03-21 US disclosed
WO-2000012044-A2 METHOD FOR THE PREPARATION OF CITALOPRAM H. LUNDBECK A/S (DK) 2000-03-09 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-20020177722-A1 Method for the preparation of citalopram HTR6, HTR1A, HTR3C NPC1 1974/4885CASP3 1437/4885RAB9A 3360/4885
US-20020035277-A1 Method for the preparation of citalopram HTR6, HTR1A, HTR1F NPC1 2148/4885CASP3 1738/4885RAB9A 3715/4885

“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.