SCHEMBL20120186

SCHEMBL20120186

NCCc1c[nH]c2cccc([N+](=O)[O-])c12

nearest known ligand 0.72

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 3/20 0.59
HTR2C P28335 2/20 0.57
HTR1D P28221 2/20 0.51
MPO P05164 1/20 0.51
CYP1A2 P05177 1/20 0.51
CYP3A4 P08684 1/20 0.51
CYP2D6 P10635 1/20 0.51
CYP2A6 P11509 1/20 0.51
NFKB1 P19838 1/20 0.51
HTR1B P28222 1/20 0.51
HTR7 P34969 1/20 0.51
CTSK P43235 1/20 0.51
HTR6 P50406 1/20 0.51
CYP2A13 Q16696 1/20 0.51
TAAR1 Q96RJ0 1/20 0.51
PMP22 Q01453 1/20 0.50
LTA4H P09960 2/20 0.48
PLA2G2A P14555 2/20 0.48
CDK2 P24941 1/20 0.47
NPC1 O15118 1/20 0.47

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
SCHEMBL28770654 0.82 CDK2 (0.46) CDK2NPC1RAB9ARAD52CLK1
SCHEMBL25001171 0.80 HTR2C (0.51) HTR2AHTR2CHTR1DCYP1A2CYP3A4
SCHEMBL12627931 0.79 CDK2 (0.47) HTR2ACYP1A2CYP3A4CYP2D6CDK2
SCHEMBL261401 0.78 CDK2 (0.44) CDK2NPC1RAB9ARAD52CLK1
SCHEMBL2884596 0.78 ALDH1A1 (0.62) CYP1A2NFKB1PMP22CDK2NPC1
SCHEMBL260104 0.78 ALDH1A1 (0.56) CDK2NPC1RAB9ARAD52CLK1
SCHEMBL259399 0.78 HTR2A (0.58) HTR2AHTR2CHTR1DCYP3A4CYP2D6
SCHEMBL20119875 0.77 KDM4E (0.58) CDK2NPC1RAB9ASLC6A2RAD52
SCHEMBL21378851 0.77 CDK2 (0.43) HTR2AMPOPMP22CDK2NPC1
SCHEMBL5598675 0.77 BACE1 (0.42) HTR2AHTR2CHTR1DMPOHTR1B

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-11078467-B2 Highly active self-sufficient nitration biocatalysts UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2021-08-03 US disclosed
US-11078467-B2 Highly active self-sufficient nitration biocatalysts UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2021-08-03 US disclosed
US-20190292527-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2019-09-26 US disclosed
US-20190292527-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2019-09-26 US disclosed
WO-2018081456-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS UNIVERSITY OF FLORIDA RESEARCH FOUNDATION, INCORPORATED (US) 2018-05-03 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 (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-11078467-B2 Highly active self-sufficient nitration biocatalysts POR, CYP4F3, CBR3 HTR2A 4016/4885HTR2C 4037/4885HTR1D 4499/4885
US-20190292527-A1 HIGHLY ACTIVE SELF-SUFFICIENT NITRATION BIOCATALYSTS POR, CYP4F3, CBR3 HTR2A 4016/4885HTR2C 4037/4885HTR1D 4499/4885

“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.