SCHEMBL4701920

SCHEMBL4701920

CCC1(c2cccc([N+](=O)[O-])c2)C2C(=O)N(Cc3ccccc3)C(=O)C21

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TDP1 Q9NUW8 2/20 0.56
LMNA P02545 2/20 0.46
CASP1 P29466 1/20 0.45
CASP3 P42574 1/20 0.45
CASP4 P49662 1/20 0.45
CASP7 P55210 1/20 0.45
CASP9 P55211 1/20 0.45
CASP6 P55212 1/20 0.45
CASP8 Q14790 1/20 0.45
HTT P42858 2/20 0.44
ALDH1A1 P00352 1/20 0.44
HPGD P15428 1/20 0.44
KMT2A Q03164 2/20 0.43
POLB P06746 1/20 0.43
CYP1A2 P05177 1/20 0.43
CYP2D6 P10635 1/20 0.43
CYP2C9 P11712 1/20 0.43
CYP2C19 P33261 1/20 0.43
ADRA2A P08913 2/20 0.42
NISCH Q9Y2I1 2/20 0.42

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
SCHEMBL6986198 0.87 TDP1 (0.54) TDP1LMNACASP1CASP3CASP4
SCHEMBL14564779 0.87 TDP1 (0.44) TDP1LMNACASP1CASP3CASP4
SCHEMBL6983639 0.82 POLB (0.45) TDP1LMNAHTTALDH1A1KMT2A
SCHEMBL4699728 0.81 ELANE (0.43) ALDH1A1KMT2ACYP2C19ADRA2ANISCH
SCHEMBL4698661 0.81 ELANE (0.43) ALDH1A1KMT2ACYP2C19ADRA2ANISCH
SCHEMBL4702789 0.79 CMA1 (0.49) TDP1ALDH1A1HPGDKMT2APOLB
SCHEMBL14564776 0.77 ELANE (0.47) ALDH1A1KMT2ACYP2C19ADRA2ANISCH
SCHEMBL4700020 0.77 ELANE (0.47) ALDH1A1KMT2ACYP2C19ADRA2ANISCH
SCHEMBL4700275 0.76 ELANE (0.46) ALDH1A1KMT2ACYP2C19ADRA2ANISCH
SCHEMBL4697742 0.76 OPRM1 (0.55) ADRA2ANISCH

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1440059-B1 3-AZABICYCLO(3.1.0)HEXANE DERIVATIVES AS OPIOID RECEPTOR ANTAGONISTS PFIZER PROD INC (US) 2008-04-16 EP disclosed
US-20070054950-A1 3-Azabicyclo[3.1.0]hexane derivatives PFIZER INC. 2007-03-08 US disclosed
US-7049335-B2 3-azabicyclo[3.1.0]hexane derivatives PFIZER INC. (US) 2006-05-23 US disclosed
US-20050171178-A1 3-Azabicyclo[3.1.0]hexane derivatives PFIZER INC 2005-08-04 US disclosed
EP-1440059-A1 3-AZABICYCLO(3.1.0)HEXANE DERIVATIVES AS OPIOID RECEPTOR ANTAGONISTS Pfizer Products Inc. (US) 2004-07-28 EP disclosed
US-20030207876-A1 3-Azabicyclo[3.1.0]hexane derivatives useful in therapy PFIZER, INC. 2003-11-06 US disclosed
US-20030087898-A1 3-azabicyclo[3.1.0]hexane derivatives PFIZER INC. 2003-05-08 US disclosed
WO-2003035622-A1 3-AZABICYCLO (3.1.0) HEXANE DERIVATIVES AS OPIOID RECEPTOR ANTAGONISTS PFIZER PRODUCTS INC. (US) 2003-05-01 WO disclosed
EP-1292574-A1 3-AZABICYCLO[3.1.0]HEXANE DERIVATIVES HAVING OPIOID RECEPTOR AFFINITY PFIZER INC. (US) 2003-03-19 EP disclosed
US-20020025948-A1 3-azabicyclo[3.1.0]hexane derivatives useful in therapy PFIZER INC. 2002-02-28 US disclosed
WO-2001098267-A1 3-AZABICYCLO (3.1.0) HEXANE DERIVATIVES HAVING OPIOID RECEPTOR AFFINITY PFIZER LIMITED (GB) 2001-12-27 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 (5 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-20030207876-A1 3-Azabicyclo[3.1.0]hexane derivatives useful in therapy OPRD1, OPRK1, OPRM1 TDP1 2606/4885LMNA 3971/4885CASP1 923/4885
US-20030087898-A1 3-azabicyclo[3.1.0]hexane derivatives OPRD1, OPRM1, OPRK1 TDP1 3644/4885LMNA 3985/4885CASP1 2417/4885
US-20020025948-A1 3-azabicyclo[3.1.0]hexane derivatives useful in therapy OPRD1, OPRK1, OPRM1 TDP1 2606/4885LMNA 3971/4885CASP1 923/4885
US-20050171178-A1 3-Azabicyclo[3.1.0]hexane derivatives OPRD1, OPRM1, OPRK1 TDP1 3622/4885LMNA 3976/4885CASP1 2513/4885
US-20070054950-A1 3-Azabicyclo[3.1.0]hexane derivatives OPRD1, OPRM1, OPRK1 TDP1 3542/4885LMNA 4123/4885CASP1 2177/4885

“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.