SCHEMBL6488780

SCHEMBL6488780

COC(=O)c1cc(C#CCCO)ccc1OCCBr

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.42
HTT P42858 2/20 0.42
HSP90AA1 P07900 2/20 0.41
MAPT P10636 2/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
CYP1A2 P05177 1/20 0.41
CYP2C9 P11712 1/20 0.41
HPGD P15428 1/20 0.41
CYP2C19 P33261 1/20 0.41
NPSR1 Q6W5P4 1/20 0.40
EGFR P00533 1/20 0.36
PTPN11 Q06124 1/20 0.36
KDM4E B2RXH2 1/20 0.35
LMNA P02545 1/20 0.35
GAA P10253 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
SCHEMBL6479010 0.78 PTPN11 (0.55) HPGDEGFRPTPN11LMNAGAA
SCHEMBL7505728 0.77 ALDH1A1 (0.48) ALDH1A1HTTHSP90AA1MAPTSMN1; SMN2
SCHEMBL20772338 0.76 PTPRC (0.40) ALDH1A1EGFRPTPN11KDM4ELMNA
SCHEMBL13959852 0.76 MAPT (0.42) MAPTLMNA
SCHEMBL25231077 0.75 HPGD (0.45) ALDH1A1HTTHSP90AA1MAPTSMN1; SMN2
SCHEMBL30394538 0.75 HPGD (0.45) ALDH1A1HTTHSP90AA1MAPTSMN1; SMN2
SCHEMBL22906952 0.73 PTPN11 (0.40) EGFRPTPN11
SCHEMBL4633401 0.72 HSP90AA1 (0.48) ALDH1A1HTTHSP90AA1MAPTSMN1; SMN2
SCHEMBL6488189 0.72 HRH3 (0.57) ALDH1A1
SCHEMBL46616 0.71 CYP4F2 (0.54) ALDH1A1MAPTCYP1A2CYP2C9CYP2C19

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
US-6894059-B1 Compounds and methods for treatment of asthma, allergy and inflammatory disorders UCB S.A. (BE) 2005-05-17 US disclosed
EP-1165533-B1 COMPOUNDS AND METHODS FOR TREATMENT OF ASTHMA, ALLERGY AND INFLAMMATORY DISORDERS UCB SA (BE) 2004-10-13 EP disclosed
US-6797713-B2 Compounds and methods for treatment of asthma, allergy and inflammatory disorders UCB S.A. (BE) 2004-09-28 US disclosed
EP-1418173-A1 N-(3-butyn-1-yl) N-hydroxyurea UCB, S.A. (BE) 2004-05-12 EP disclosed
US-20040048875-A1 Compounds and methods for treatment of asthma, allergy and inflammatory disorders UCB S.A. 2004-03-11 US disclosed
US-6686502-B1 N-HYDROXYL-N-(3-BUTYNYL)-UREA CHEMICAL INTERMEDIATE FOR PIPERIDINE OR PIPERAZINE DERIVATIVES UCB S.A. (BE) 2004-02-03 US disclosed
US-20030220347-A1 Compounds and methods for treatment of asthma, allergy and inflammatory disorders UCB S.A. 2003-11-27 US disclosed
US-6451801-B1 1,4-SUBSTITUTED PIPERIDINES AND PIPERAZINES UCB, S.A. (BE) 2002-09-17 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-20030220347-A1 Compounds and methods for treatment of asthma, allergy and inflammatory disorders HRH4, HRH2, HRH3 ALDH1A1 3212/4885HTT 1473/4885HSP90AA1 3871/4885
US-20040048875-A1 Compounds and methods for treatment of asthma, allergy and inflammatory disorders HRH4, HRH2, HRH3 ALDH1A1 3212/4885HTT 1473/4885HSP90AA1 3871/4885

“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.