SCHEMBL4673550

SCHEMBL4673550

COC(=O)c1c(OS(=O)(=O)C(F)(F)F)c(C#N)cc2ccccc12

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NCEH1 Q6PIU2 1/20 0.39
ALDH1A1 P00352 8/20 0.38
HPGD P15428 7/20 0.38
KDM4E B2RXH2 6/20 0.38
NPSR1 Q6W5P4 1/20 0.38
AR P10275 2/20 0.38
ABCC9 O60706 2/20 0.36
ABCC8 Q09428 2/20 0.36
KCNJ11 Q14654 2/20 0.36
KCNJ8 Q15842 2/20 0.36
KDM5A P29375 1/20 0.36
MEN1 O00255 3/20 0.36
KMT2A Q03164 3/20 0.36
L3MBTL1 Q9Y468 1/20 0.36
CRHBP P24387 2/20 0.36
CRHR2 Q13324 2/20 0.36
POLB P06746 1/20 0.35
MAPT P10636 1/20 0.35
TDP1 Q9NUW8 1/20 0.35
CYP1A2 P05177 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
SCHEMBL6229441 0.82 ALDH1A1 (0.52) NCEH1ALDH1A1HPGDKDM4ENPSR1
SCHEMBL20563736 0.81 CLK1 (0.37) KDM4EARABCC9ABCC8KCNJ11
SCHEMBL6606670 0.81 ALDH1A1 (0.41) NCEH1ALDH1A1HPGDKDM4ENPSR1
SCHEMBL20563039 0.80 CLK1 (0.38) ALDH1A1KDM4EARABCC9ABCC8
SCHEMBL6603583 0.78 ALDH1A1 (0.42) NCEH1ALDH1A1HPGDKDM4ENPSR1
SCHEMBL6605993 0.78 LMNA (0.45) NCEH1ALDH1A1HPGDKDM4ENPSR1
SCHEMBL7592910 0.77 PDE4A (0.36) ALDH1A1KDM4EABCC9ABCC8KCNJ11
SCHEMBL14144800 0.77 KDM4E (0.33) KDM4EARABCC9ABCC8KCNJ11
SCHEMBL7513949 0.76 NCEH1 (0.58) NCEH1KDM4EMEN1KMT2ACYP1A2
SCHEMBL10699646 0.76 NCEH1 (0.44) NCEH1ALDH1A1HPGDKDM4ENPSR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1276729-B1 NEW NEUROKININ ANTAGONISTS FOR USE AS MEDICAMENTS ASTRAZENECA AB (SE) 2008-07-09 EP disclosed
US-7235541-B2 Neurokinin antagonists for use as medicaments ASTRAZENECA AB (SE) 2007-06-26 US disclosed
US-7235541-B2 Neurokinin antagonists for use as medicaments ASTRAZENECA AB (SE) 2007-06-26 US disclosed
US-7235541-B2 Neurokinin antagonists for use as medicaments ASTRAZENECA AB (SE) 2007-06-26 US disclosed
US-20070021406-A1 New neurokinin antagonists for use as medicaments ASTRAZENECA AB (SE) 2007-01-25 US disclosed
US-20070021406-A1 New neurokinin antagonists for use as medicaments ASTRAZENECA AB (SE) 2007-01-25 US disclosed
US-20070021406-A1 New neurokinin antagonists for use as medicaments ASTRAZENECA AB (SE) 2007-01-25 US disclosed
US-6846814-B2 Neurokinin antagonists for use as medicaments ASTRA ZENECA AB (SE) 2005-01-25 US disclosed
EP-1119551-B1 NAPHTHALENECARBOXAMIDES AS TACHYKININ RECEPTOR ANTAGONISTS ASTRAZENECA AB (SE) 2004-12-29 EP disclosed
EP-1433783-A2 Naphthalenecarboxamides as tachykinin receptor antagonists AstraZeneca AB (SE) 2004-06-30 EP disclosed
US-20030158170-A1 Neurokinin antagonists for use as medicaments ASTRAZENECA AB (SE) 2003-08-21 US disclosed
EP-1276729-A1 NEW NEUROKININ ANTAGONISTS FOR USE AS MEDICAMENTS AstraZeneca AB (SE) 2003-01-22 EP disclosed
WO-2001077089-A1 NEW NEUROKININ ANTAGONISTS FOR USE AS MEDICAMENTS ASTRAZENECA AB (SE) 2001-10-18 WO disclosed
EP-1119551-A1 NAPHTHALENECARBOXAMIDES AS TACHYKININ RECEPTOR ANTAGONISTS AstraZeneca AB (SE) 2001-08-01 EP disclosed
WO-2000020389-A1 NAPHTHALENECARBOXAMIDES AS TACHYKININ RECEPTOR ANTAGONISTS ASTRAZENECA AB (SE) 2000-04-13 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-20070021406-A1 New neurokinin antagonists for use as medicaments NPSR1, HRH4, OPRL1 NCEH1 1030/4885ALDH1A1 2402/4885HPGD 1840/4885
US-20030158170-A1 Neurokinin antagonists for use as medicaments BDKRB2, TACR2, TACR1 NCEH1 907/4885ALDH1A1 2166/4885HPGD 563/4885

“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.