SCHEMBL12220004

SCHEMBL12220004

C[C@@H]1CNC(=O)c2cc([N+](=O)[O-])ccc21

nearest known ligand 0.47

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 1/20 0.47
TDP1 Q9NUW8 1/20 0.47
CHRNB4 P30926 3/20 0.46
CHRNA3 P32297 3/20 0.46
CAPN9 O14815 1/20 0.44
CASP3 P42574 1/20 0.44
PTPRC P08575 2/20 0.44
S100A4 P26447 1/20 0.44
CHRNA7 P36544 1/20 0.43
SMN1; SMN2 Q16637 1/20 0.43
ALDH1A1 P00352 2/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
TDP2 O95551 1/20 0.41
MKNK1 Q9BUB5 1/20 0.41
PNMT P11086 3/20 0.40
ADRA2A P08913 1/20 0.40
ADRA2B P18089 1/20 0.40
ADRA2C P18825 1/20 0.40
CHRNB2 P17787 1/20 0.40

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
SCHEMBL6634960 1.00 CYP3A4 (0.47) CYP3A4TDP1CHRNB4CHRNA3CAPN9
SCHEMBL17460774 0.77 PTPRC (0.47) CYP3A4TDP1CHRNB4CHRNA3CASP3
SCHEMBL12813209 0.77 CHRNB4 (0.49) TDP1CHRNB4CHRNA3CAPN9CASP3
SCHEMBL8185305 0.77 CYP3A4 (0.51) CYP3A4TDP1CHRNB4CHRNA3CAPN9
SCHEMBL13361350 0.76 PARP10 (0.47) MKNK1CHRNB2CHRNA4
SCHEMBL12242053 0.76 PARP10 (0.47) MKNK1CHRNB2CHRNA4
SCHEMBL12242052 0.76 PARP10 (0.47) MKNK1CHRNB2CHRNA4
SCHEMBL8178575 0.75 MKNK1 (0.44) CYP3A4TDP1PTPRCSMN1; SMN2ALDH1A1
SCHEMBL8180143 0.75 MKNK1 (0.44) CYP3A4TDP1PTPRCSMN1; SMN2ALDH1A1
SCHEMBL8178838 0.73 HPGD (0.42) CYP3A4TDP1SMN1; SMN2ALDH1A1MKNK1

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-8039506-B2 Bicyclic lactam factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 US disclosed
US-8039506-B2 Bicyclic lactam factor VIIa inhibitors useful as anticoagulants BRISTOL-MYERS SQUIBB COMPANY (US) 2011-10-18 US disclosed
US-20100041664-A1 BICYCLIC LACTAM FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2010-02-18 US disclosed
US-20100041664-A1 BICYCLIC LACTAM FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS BRISTOL-MYERS SQUIBB COMPANY 2010-02-18 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-20100041664-A1 BICYCLIC LACTAM FACTOR VIIA INHIBITORS USEFUL AS ANTICOAGULANTS F7, F8, F9 CYP3A4 257/4885TDP1 3824/4885CHRNB4 4477/4885

“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.