SCHEMBL3587266

SCHEMBL3587266

CCOC(=O)c1cc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n(C)c1-c1cnccc1C(F)(F)F

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 5/20 0.38
MAPT P10636 2/20 0.36
HPGD P15428 3/20 0.34
SMN1; SMN2 Q16637 2/20 0.33
KDM4E B2RXH2 2/20 0.33
BRAF P15056 2/20 0.33
CYP11B2 P19099 1/20 0.33
TTR P02766 1/20 0.32
GALR2 O43603 1/20 0.32
MITF O75030 1/20 0.32
LMNA P02545 1/20 0.32
POLB P06746 1/20 0.32
HSP90AA1 P07900 1/20 0.32
XBP1 P17861 1/20 0.32
CCR6 P51684 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
CDK5 Q00535 1/20 0.32
CDK5R1 Q15078 1/20 0.32
DHODH Q02127 1/20 0.32
TP53 P04637 2/20 0.32

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
SCHEMBL27764499 0.88 DHODH (0.40) ALDH1A1MAPTHPGDKDM4ECYP11B2
SCHEMBL1446969 0.85 ALDH1A1 (0.36) ALDH1A1MAPTHPGDSMN1; SMN2KDM4E
SCHEMBL3584510 0.84 ALDH1A1 (0.36) ALDH1A1MAPTHPGDKDM4ELMNA
SCHEMBL1446919 0.81 MAPT (0.36) ALDH1A1MAPTHPGDSMN1; SMN2KDM4E
SCHEMBL1447332 0.79 HSD11B1 (0.41) ALDH1A1MAPTKDM4ECYP11B2TTR
SCHEMBL3586613 0.78 ALDH1A1 (0.44) ALDH1A1MAPTHPGDSMN1; SMN2KDM4E
SCHEMBL3584770 0.78 ALDH1A1 (0.37) ALDH1A1MAPTHPGDSMN1; SMN2KDM4E
SCHEMBL3583587 0.75 ALDH1A1 (0.39) ALDH1A1MAPTHPGDPOLBNPSR1
SCHEMBL1447238 0.74 MAPT (0.38) ALDH1A1MAPTHPGDSMN1; SMN2KDM4E
SCHEMBL1446798 0.74 ALDH1A1 (0.36) ALDH1A1MAPTHPGDSMN1; SMN2TTR

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-9446012-B2 Pharmaceutical compounds BIAL—PORTELA & CA, S.A. (PT) 2016-09-20 US disclosed
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS BIAL - PORTELA & CA, S.A. (PT) 2014-01-23 US disclosed
US-8536203-B2 Pharmaceutical compounds BIAL-PORTELA & CA, S.A. (PT) 2013-09-17 US disclosed
EP-2617713-A1 New Pharmaceutical Compounds BIAL - Portela & Ca., S.A. (PT) 2013-07-24 EP disclosed
US-20100168113-A1 Pharmaceutical Compounds BIAL-PORTELA & CA., S.A. (PT) 2010-07-01 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-20100168113-A1 Pharmaceutical Compounds PMP22, CNR2, OPRL1 ALDH1A1 1070/4885MAPT 310/4885HPGD 307/4885
US-20140024682-A1 PHARMACEUTICAL COMPOUNDS PMP22, CNR2, OPRL1 ALDH1A1 1070/4885MAPT 310/4885HPGD 307/4885

“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.