SCHEMBL5451337

SCHEMBL5451337

NC(=O)Nc1cc(C#CCCOCCCCCCBr)cc(C(F)(F)F)c1

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ADRB2 P07550 2/20 0.40
ADRB1 P08588 2/20 0.40
ADRB3 P13945 2/20 0.40
KIF11 P52732 4/20 0.34
HDAC3 O15379 1/20 0.33
HDAC4 P56524 1/20 0.33
HDAC1 Q13547 1/20 0.33
HDAC7 Q8WUI4 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC10 Q969S8 1/20 0.33
HDAC11 Q96DB2 1/20 0.33
HDAC8 Q9BY41 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
HDAC9 Q9UKV0 1/20 0.33
HDAC5 Q9UQL6 1/20 0.33
SLC13A3 Q8WWT9 1/20 0.33
RHOC P08134 1/20 0.32
RHOA P61586 1/20 0.32
LMNA P02545 1/20 0.32
P2RX1 P51575 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
SCHEMBL5447152 0.81 IKBKB (0.37) ADRB2ADRB1ADRB3
SCHEMBL5449569 0.77 IKBKB (0.37) ADRB2ADRB1ADRB3
SCHEMBL5445225 0.77 IKBKB (0.37) ADRB2ADRB1ADRB3
SCHEMBL5445988 0.71 IKBKB (0.38) ADRB2ADRB1ADRB3
SCHEMBL4488889 0.67 MAPT (0.61) KIF11LMNAP2RX1GPR35ACP1
SCHEMBL5455507 0.66 PTPN11 (0.37) ADRB2ADRB1ADRB3MAPT
SCHEMBL5453971 0.66 PTPN11 (0.37) ADRB2ADRB1ADRB3MAPT
SCHEMBL5452187 0.66 NPC1 (0.44) MAPT
SCHEMBL5447417 0.65 ADRB2 (0.55) ADRB2ADRB1ADRB3KIF11HDAC3
SCHEMBL10464556 0.65 PTPN2 (0.40) LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20070249630-A1 Phenethanolamine derivatives for treatment of respiratory diseases GLAXO GROUP LIMITED (GB) 2007-10-25 US disclosed
US-20050209338-A1 Phenethanolamine derivatives for treatment of respiratory diseases GLAXO GROUP LIMITED (GB) 2005-09-22 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-20050209338-A1 Phenethanolamine derivatives for treatment of respiratory diseases PHOSPHO1, PNMT, PEBP1 ADRB2 89/4885ADRB1 192/4885ADRB3 128/4885
US-20070249630-A1 Phenethanolamine derivatives for treatment of respiratory diseases PHOSPHO1, PNMT, PEBP1 ADRB2 89/4885ADRB1 192/4885ADRB3 128/4885

“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.