SCHEMBL11914099

SCHEMBL11914099

COC(=O)c1cc(C)cn1Cc1cc(C)ccc1[N+](=O)[O-]

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MAPT P10636 3/20 0.41
▸ L3MBTL1 Q9Y468 2/20 0.41
▸ NPC1 O15118 1/20 0.41
▸ RAB9A P51151 1/20 0.41
▸ CYP3A4 P08684 1/20 0.40
▸ TSHR P16473 1/20 0.40
▸ ALDH1A1 P00352 2/20 0.40
▸ SMN1; SMN2 Q16637 1/20 0.40
▸ KDM4E B2RXH2 1/20 0.40
▸ TDP1 Q9NUW8 1/20 0.40
▸ HPGD P15428 1/20 0.40
▸ PDGFRB P09619 1/20 0.39
▸ FGFR1 P11362 1/20 0.39
▸ PDGFRA P16234 1/20 0.39
▸ FLT1 P17948 1/20 0.39
▸ FGFR3 P22607 1/20 0.39
▸ KDR P35968 1/20 0.39
▸ CACNB4 O00305 1/20 0.39
▸ CACNA1A O00555 1/20 0.39
▸ CACNA1G O43497 1/20 0.39

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
SCHEMBL11914098 0.90 MEN1 (0.46) MAPTALDH1A1SMN1; SMN2KDM4ETDP1
SCHEMBL11898601 0.90 MAPT (0.39) MAPTL3MBTL1NPC1RAB9ACYP3A4
SCHEMBL11899473 0.89 MAPT (0.43) MAPTNPC1RAB9ACYP3A4TSHR
SCHEMBL11898666 0.88 MAPT (0.38) MAPTL3MBTL1NPC1RAB9ACYP3A4
SCHEMBL11898992 0.80 KMT2A (0.48) MAPTL3MBTL1NPC1RAB9AALDH1A1
SCHEMBL11898964 0.80 KMT2A (0.49) MAPTL3MBTL1NPC1RAB9AALDH1A1
SCHEMBL11899524 0.77 KMT2A (0.46) MAPTL3MBTL1CYP3A4ALDH1A1SMN1; SMN2
SCHEMBL11899349 0.77 SMN1; SMN2 (0.46) MAPTNPC1RAB9ACYP3A4ALDH1A1
SCHEMBL11899516 0.76 MEN1 (0.44) MAPTL3MBTL1ALDH1A1SMN1; SMN2KDM4E
SCHEMBL11899083 0.75 KMT2A (0.43) MAPTALDH1A1SMN1; SMN2TDP1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8314092-B2 Substituted [(5H-pyrrolo[2,1-c][1,4]benzodiazepin-11-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid compounds as dual activity H1 inverse agonists/5-HT2A antagonists ELI LILLY AND COMPANY (US) 2012-11-20 — — US disclosed
US-20120202797-A1 SUBSTITUTED [(5H-PYRROLO[2,1-c][1,4]BENZODIAZEPIN-11-YL)PIPERAZIN-1-YL]-2,2-DIMETHYLPROPANOIC ACID COMPOUNDS AS DUAL ACTIVITY H1 INVERSE AGONISTS/5-HT2A ANTAGONISTS ELI LILLY AND COMPANY (US) 2012-08-09 — — 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 (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-20120202797-A1 SUBSTITUTED [(5H-PYRROLO[2,1-c][1,4]BENZODIAZEPIN-11-YL)PIPERAZIN-1-YL]-2,2-DIMETHYLPROPANOIC ACID COMPOUNDS AS DUAL ACTIVITY H1 INVERSE AGONISTS/5-HT2A ANTAGONISTS HTR2A, HTR1A, HTR2C MAPT 3610/4885L3MBTL1 4802/4885NPC1 4267/4885

“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.

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