SCHEMBL677495

SCHEMBL677495

O=c1[nH]c2ccccc2cc1C1CCCC1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 1/20 0.50
DAO P14920 1/20 0.50
DDO Q99489 1/20 0.50
ALDH1A1 P00352 6/20 0.48
KDR P35968 2/20 0.47
CHEK1 O14757 1/20 0.47
KDM4E B2RXH2 5/20 0.46
TSHR P16473 2/20 0.46
CYP3A4 P08684 1/20 0.46
CYP2C9 P11712 1/20 0.46
CYP2C19 P33261 1/20 0.46
GRIN2D O15399 2/20 0.44
GRIN3B O60391 2/20 0.44
GRIN1 Q05586 2/20 0.44
GRIN2A Q12879 2/20 0.44
GRIN2B Q13224 2/20 0.44
GRIN2C Q14957 2/20 0.44
GRIN3A Q8TCU5 2/20 0.44
APAF1 O14727 1/20 0.43
NPSR1 Q6W5P4 1/20 0.43

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
SCHEMBL27792401 0.93 DAO (0.53) BRD4DAODDOALDH1A1KDR
SCHEMBL29151429 0.88 PARP1 (0.44) BRD4DAODDOALDH1A1KDR
SCHEMBL30747837 0.88 PARP1 (0.44) BRD4DAODDOALDH1A1KDR
SCHEMBL105569 0.87 MAOB (0.48) BRD4DAODDOKDRCHEK1
SCHEMBL14540060 0.87 BRD4 (0.47) BRD4DAODDOALDH1A1KDR
Hydrochloric Acid SCHEMBL31318331 0.86 HTR2C (0.48) BRD4DAODDOKDRCHEK1
Hydrochloric Acid SCHEMBL2209444 0.86 HTR2C (0.48) BRD4DAODDOKDRCHEK1
SCHEMBL7004929 0.86 BRD4 (0.46) BRD4DAODDOALDH1A1KDR
SCHEMBL13313599 0.83 HRH4 (0.49) BRD4DAODDOKDRCYP3A4
SCHEMBL14540181 0.83 BRD4 (0.44) BRD4DAODDOALDH1A1KDR

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120010233-A1 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE BOARD OF REGENTS, THE UNIVERSITY OF TEXAS (US) 2012-01-12 US disclosed
US-8003692-B2 Methods and compositions to inhibit edema factor and adenylyl cyclase BOARD OF REGENTS, THE UNIVERSITY OF TEXAS SYSTEM (US) 2011-08-23 US disclosed
EP-2166841-A2 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE Mission Pharmacal Company (US) 2010-03-31 EP disclosed
US-20090093519-A1 Methods and Compositions to Inhibit Edema Factor and Adenylyl Cyclase MISSION PHARMACAL CO. (US) 2009-04-09 US disclosed
WO-2009038842-A2 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE MISSION PHARMACAL CO. (US) 2009-03-26 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-20090093519-A1 Methods and Compositions to Inhibit Edema Factor and Adenylyl Cyclase VIP, PDE3B, ADCY5 BRD4 3224/4885DAO 2235/4885DDO 3122/4885
US-20120010233-A1 METHODS AND COMPOSITIONS TO INHIBIT EDEMA FACTOR AND ADENYLYL CYCLASE VIP, PDE3B, ADCY5 BRD4 3224/4885DAO 2235/4885DDO 3122/4885

“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.