SCHEMBL1361410

SCHEMBL1361410

CCCC(=O)OCc1cc(C#N)ccc1[C@@](CCCO)(c1ccc(F)cc1)N(C)C

nearest known ligand 0.35

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
NSD2 O96028 1/20 0.31
ALDH1A1 P00352 1/20 0.31
HPGD P15428 1/20 0.31
CXCR2 P25025 4/20 0.31
CYP2C9 P11712 1/20 0.31
TBXA2R P21731 1/20 0.31
SLC6A4 P31645 5/20 0.30

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
Benzoic Acid SCHEMBL1360672 0.94 MRGPRX4 (0.33)
SCHEMBL1363412 0.81 SLC6A4 (0.36) ALDH1A1CYP2C9SLC6A4
SCHEMBL1363413 0.81 SLC6A4 (0.36) ALDH1A1CYP2C9SLC6A4
SCHEMBL1361412 0.78 CXCR2 (0.34) NSD2CXCR2CYP2C9TBXA2RSLC6A4
SCHEMBL4478902 0.76 SLC6A4 (0.37) NSD2ALDH1A1CYP2C9SLC6A4
SCHEMBL1360673 0.74 KMT2A (0.32) CXCR2CYP2C9
SCHEMBL5430929 0.73 SLC6A4 (0.37) ALDH1A1CYP2C9SLC6A4
SCHEMBL5718374 0.73 CXCR2 (0.34) NSD2ALDH1A1HPGDCXCR2CYP2C9
SCHEMBL13987721 0.69 SLC6A4 (0.40) NSD2ALDH1A1CYP2C9SLC6A4
SCHEMBL1361477 0.68 SLC6A4 (0.37) NSD2ALDH1A1CYP2C9SLC6A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8067640-B2 Method for the separation of intermediates which may be used for the preparation of escitalopram H. LUNDBECK A/S (DK) 2011-11-29 US disclosed
US-20110065937-A1 METHOD FOR THE SEPARATION OF INTERMEDIATES WHICH MAY BE USED FOR THE PREPARATION OF ESCITALOPRAM H. LUNDBECK A/S (DK) 2011-03-17 US disclosed
US-20070129561-A1 Method for the separation of intermediates which may be used for the preparation of escitalopram H. LUNDBECK A/S (DK) 2007-06-07 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-20110065937-A1 METHOD FOR THE SEPARATION OF INTERMEDIATES WHICH MAY BE USED FOR THE PREPARATION OF ESCITALOPRAM MAOB, HSD17B14, MAOA NSD2 1001/4885ALDH1A1 63/4885HPGD 237/4885
US-20070129561-A1 Method for the separation of intermediates which may be used for the preparation of escitalopram MAOB, HSD17B14, MAOA NSD2 1001/4885ALDH1A1 63/4885HPGD 237/4885

“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.