SCHEMBL4449862

SCHEMBL4449862

c1ccc(-c2ccccc2C2SCCCS2)cc1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
BRD4 O60885 1/20 0.38
CYP11B2 P19099 3/20 0.37
CHRNB2 P17787 1/20 0.37
CHRNA4 P43681 1/20 0.37
ADRA2A P08913 3/20 0.36
ADRA2B P18089 2/20 0.36
ADRA2C P18825 2/20 0.36
ADRA1D P25100 1/20 0.36
ADRA1A P35348 1/20 0.36
FAAH O00519 2/20 0.35
ALDH1A1 P00352 3/20 0.34
HSD17B10 Q99714 2/20 0.34
HPGD P15428 1/20 0.34
BCL2L1 Q07817 1/20 0.34
CYP2A6 P11509 1/20 0.34
MAPK1 P28482 1/20 0.34
PTGS2 P35354 1/20 0.34
HCRTR1 O43613 1/20 0.33
HCRTR2 O43614 1/20 0.33

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
SCHEMBL5909047 0.81 FAAH (0.38) FAAHALDH1A1
SCHEMBL2279716 0.76 KDM1A (0.44) BRD4ADRA1DADRA1AFAAH
SCHEMBL16597319 0.72 MEN1 (0.54) FAAHALDH1A1HSD17B10HPGD
SCHEMBL24705 0.70 KDM4E (0.44) ADRA2AADRA1AFAAHHSD17B10CYP2A6
SCHEMBL29433489 0.69 PTGS2 (0.60) BRD4CYP11B2CHRNB2CHRNA4ADRA2A
SCHEMBL10789751 0.69 PTGS2 (0.60) BRD4CYP11B2CHRNB2CHRNA4ADRA2A
SCHEMBL28228917 0.69 PTGS2 (0.56) BRD4CYP11B2CHRNB2CHRNA4ADRA2A
SCHEMBL31504133 0.69 FAAH (0.33) FAAHALDH1A1
SCHEMBL10353538 0.69 KDM1A (0.47) ALDH1A1HSD17B10HPGDCYP2A6MAPK1
SCHEMBL12869618 0.69 FAAH (0.42) FAAHBCL2L1

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-7598289-B2 Ketones and reduced ketones as therapeutic agents for the treatment of bone conditions THE UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN (GB) 2009-10-06 US disclosed
US-7572825-B2 Ketones and reduced ketones as therapeutic agents for the treatment of bone conditions THE UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN (GB) 2009-08-11 US disclosed
US-20080312186-A1 KETONES AND REDUCED KETONES AS THERAPEUTIC AGENTS FOR THE TREATMENT OF BONE CONDITIONS THE UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN (GB) 2008-12-18 US disclosed
EP-1638544-B1 KETONES AND REDUCED KETONES AS THERAPEUTIC AGENTS FOR THE TREATMENT OF BONE CONDITIONS UNIV ABERDEEN (GB) 2007-12-05 EP disclosed
US-20070027112-A1 Ketones and reduced ketones as therapeutic agents for the treatment of bone conditions UNIVERSITY COURT OF THE UNIVERSITY OF ABERDEEN, THE (GB) 2007-02-01 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-20070027112-A1 Ketones and reduced ketones as therapeutic agents for the treatment of bone conditions OXER1, ESRRA, NR5A1 BRD4 1249/4885CYP11B2 222/4885CHRNB2 1159/4885
US-20080312186-A1 KETONES AND REDUCED KETONES AS THERAPEUTIC AGENTS FOR THE TREATMENT OF BONE CONDITIONS AK1, IRAK1, CNKSR1 BRD4 1385/4885CYP11B2 1046/4885CHRNB2 4192/4885

“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.