SCHEMBL13056587

SCHEMBL13056587

O=C(CCOCCN1C(=O)C=CC1=O)NCCNC(=O)COc1ccccc1C1=Nc2ccccc2NC(=O)C1

nearest known ligand 0.37

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.37
DRD2 P14416 7/20 0.35
TP53 P04637 1/20 0.34
HDAC1 Q13547 2/20 0.33
HDAC6 Q9UBN7 2/20 0.33
HSD17B10 Q99714 1/20 0.33
TSHR P16473 1/20 0.33
PIP4K2C Q8TBX8 2/20 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
SCHEMBL13056590 0.84 ALDH1A1 (0.43) ALDH1A1DRD2TP53HDAC1HDAC6
SCHEMBL13056595 0.83 ALDH1A1 (0.42) ALDH1A1TP53HDAC1HDAC6HSD17B10
SCHEMBL13056593 0.82 ALDH1A1 (0.41) ALDH1A1TP53HDAC1HDAC6HSD17B10
SCHEMBL13056588 0.82 ALDH1A1 (0.46) ALDH1A1TP53HSD17B10TSHR
SCHEMBL13056591 0.80 ALDH1A1 (0.36) ALDH1A1TP53HDAC1HDAC6TSHR
SCHEMBL13056594 0.79 ALDH1A1 (0.35) ALDH1A1DRD2HDAC1HDAC6TSHR
SCHEMBL1754965 0.75 ALDH1A1 (0.55) ALDH1A1TP53
SCHEMBL19721731 0.75 ALDH1A1 (0.37) ALDH1A1DRD2TP53HSD17B10TSHR
SCHEMBL19721730 0.75 ALDH1A1 (0.37) ALDH1A1DRD2TP53HSD17B10TSHR
SCHEMBL1708679 0.74 ALDH1A1 (0.51) ALDH1A1TP53

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-8846320-B2 Haptens, hapten conjugates, compositions thereof and method for their preparation and use VENTANA MEDICAL SYSTEMS, INC. (US) 2014-09-30 US disclosed
US-20100297725-A1 Haptens, hapten conjugates, compositions thereof and method for their preparation and use VENTANA MEDICAL SYSTEMS, INC. 2010-11-25 US disclosed
US-20100184087-A1 Haptens, hapten conjugates, compositions thereof and method for their preparation and use VENTANA MEDICAL SYSTEMS, INC. 2010-07-22 US disclosed
US-7695929-B2 Derivatives containing oxazole, pyrazole, thiazole, nitroaryl compound, benzofurazan, triterpene, urea, thiourea, rotenoid, coumarin or cyclolignan such as 4-(2-hydroxyphenyl)-1H-benzo[b][1,4]diazepine-2(3H)-one; multiplexed diagnostic assay for multiple targets in sample; antibodies; kits VENTANA MEDICAL SYSTEMS, INC. (US) 2010-04-13 US disclosed
US-20080268462-A1 Derivatives containing oxazole, pyrazole, thiazole, nitroaryl compound, benzofurazan, triterpene, urea, thiourea, rotenoid, coumarin or cyclolignan such as 4-(2-hydroxyphenyl)-1H-benzo[b][1,4]diazepine-2(3H)-one; multiplexed diagnostic assay for multiple targets in sample; antibodies; kits VENTANA MEDICAL SYSTEMS, INC. 2008-10-30 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-20080268462-A1 Derivatives containing oxazole, pyrazole, thiazole, nitroaryl compound, benzofurazan, triterpene, urea, thiourea, rotenoid, coumarin or cyclolignan such as 4-(2-hydroxyphenyl)-1H-benzo[b][1,4]diazepine-2(3H)-one; multiplexed diagnostic assay for multiple targets in sample; antibodies; kits HRH4, CRBN, NCDN ALDH1A1 2096/4885DRD2 368/4885TP53 3304/4885
US-20100297725-A1 Haptens, hapten conjugates, compositions thereof and method for their preparation and use CRBN, GABBR1, SHBG ALDH1A1 3347/4885DRD2 460/4885TP53 2740/4885

“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.