SCHEMBL3969023

SCHEMBL3969023

[CH2]Oc1cccc2[nH]c(C(C)C)nc12

nearest known ligand 0.44

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
HSD17B10 Q99714 3/20 0.44
ALDH1A1 P00352 2/20 0.44
HPGD P15428 2/20 0.44
KDM4E B2RXH2 2/20 0.41
LMNA P02545 1/20 0.41
PARP1 P09874 7/20 0.41
CBFB Q13951 2/20 0.38
TP53 P04637 1/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
ALOX15 P16050 1/20 0.38
CYP2C19 P33261 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
HTR3A P46098 3/20 0.36
HTR4 Q13639 3/20 0.36
MAOB P27338 1/20 0.35
ADORA2A P29274 1/20 0.35
MLKL Q8NB16 1/20 0.34
HPSE Q9Y251 1/20 0.34

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
SCHEMBL19170937 0.85 HSD17B10 (0.51) HSD17B10ALDH1A1HPGDKDM4ELMNA
SCHEMBL3969749 0.84 ALDH1A1 (0.49) HSD17B10ALDH1A1HPGDKDM4EPARP1
SCHEMBL24236482 0.81 HSD17B10 (0.42) HSD17B10ALDH1A1HPGDKDM4ELMNA
SCHEMBL3969614 0.78 DRD2 (0.50) HSD17B10ALDH1A1HPGDKDM4EPARP1
SCHEMBL6489669 0.78 HSD17B10 (0.47) HSD17B10ALDH1A1HPGDKDM4ELMNA
SCHEMBL24995382 0.76 HSD17B10 (0.49) HSD17B10ALDH1A1HPGDKDM4ELMNA
SCHEMBL4125230 0.76 MGAM (0.50) HSD17B10ALDH1A1HPGDKDM4ELMNA
SCHEMBL3974201 0.75 CBFB (0.44) HSD17B10ALDH1A1HPGDPARP1CBFB
SCHEMBL7966359 0.75 MEN1 (0.50) HSD17B10ALDH1A1HPGDKDM4ELMNA
SCHEMBL4118985 0.75 HSD17B10 (0.47) HSD17B10ALDH1A1HPGDKDM4ELMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7595317-B2 Barbituric acid derivatives as inhibitors of TNF-α converting enzyme (TACE) and/or matrix metalloproteinases BRISTOL-MYERS SQUIBB COMPANY (US) 2009-09-29 US disclosed
US-7294624-B2 Osteoporosis; antiarthritic agents BRISTOL MYERS SQUIBB COMPANY (US) 2007-11-13 US disclosed
US-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES DUAN JINGWU 2007-07-19 US disclosed
WO-2003053941-A2 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-ALPHA CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES BRISTOL-MYERS SQUIBB COMPANY (US) 2003-07-03 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 (1 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-20070167451-A1 BARBITURIC ACID DERIVATIVES AS INHIBITORS OF TNF-alpha CONVERTING ENZYME (TACE) AND/OR MATRIX METALLOPROTEINASES TNF, MMP9, MMP3 HSD17B10 1562/4885ALDH1A1 839/4885HPGD 478/4885

“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.