SCHEMBL4461931

SCHEMBL4461931

O=C1C=CCN(c2ccc([N+](=O)[O-])cc2)C1=S

nearest known ligand 0.42

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.41
ALDH1A1 P00352 5/20 0.40
GAA P10253 1/20 0.40
PKM P14618 1/20 0.40
MAPK1 P28482 1/20 0.40
SIRT6 Q8N6T7 2/20 0.40
SCN2A Q99250 1/20 0.40
POLB P06746 1/20 0.40
ADRB1 P08588 1/20 0.40
CTSG P08311 1/20 0.37
CMA1 P23946 1/20 0.37
MAOA P21397 1/20 0.37
LMNA P02545 1/20 0.36
KAT2B Q92831 1/20 0.36
SMN1; SMN2 Q16637 1/20 0.36
PARL Q9H300 1/20 0.36

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
SCHEMBL5481567 0.70 SIRT6 (0.46) MAPTALDH1A1GAAPKMMAPK1
SCHEMBL31011685 0.70 MAPT (0.56) MAPTALDH1A1GAAPKMMAPK1
SCHEMBL7406654 0.69 MAPT (0.44) MAPTALDH1A1GAAPKMMAPK1
SCHEMBL30808429 0.69 MAPT (0.47) MAPTALDH1A1GAAPKMMAPK1
SCHEMBL31132399 0.68 SIRT6 (0.38) MAPTALDH1A1SIRT6POLBADRB1
SCHEMBL11183530 0.67 MAPT (0.53) MAPTALDH1A1SIRT6SCN2APOLB
SCHEMBL7406656 0.66 SIRT6 (0.53) MAPTALDH1A1MAPK1SIRT6SCN2A
SCHEMBL19244901 0.65 MEN1 (0.55) MAPTALDH1A1GAASIRT6SCN2A
SCHEMBL1208101 0.65 SMN1; SMN2 (0.72) MAPTALDH1A1GAASIRT6SCN2A
SCHEMBL4319460 0.65 MAPT (0.59) MAPTALDH1A1GAASIRT6POLB

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7612089-B2 Tetrahydroisoquinolines as factor Xa inhibitors PORTOLA PHARMACEUTICALS, INC. (US) 2009-11-03 US disclosed
US-20060160840-A1 N-[4-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]-2N-(4-chlorophenylaminocarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide; thrombosis; inhibits coagulation of a blood sample PORTOLA PHARMACEUTICALS, INC. (US) 2006-07-20 US disclosed
WO-2006055951-A2 TETRAHYDROISOQUINOLINES AS FACTOR XA INHIBITORS PORTOLA PHARMACEUTICALS, INC. (US) 2006-05-26 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-20060160840-A1 N-[4-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)phenyl]-2N-(4-chlorophenylaminocarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide; thrombosis; inhibits coagulation of a blood sample TFPI, F2, TFPI2 MAPT 4470/4885ALDH1A1 508/4885GAA 3006/4885

“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.