SCHEMBL6841652

SCHEMBL6841652

O=C1c2ccccc2C(=O)N1Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.57
HTT P42858 2/20 0.57
HPGD P15428 1/20 0.57
CA12 O43570 4/20 0.52
CA2 P00918 4/20 0.52
CA9 Q16790 4/20 0.52
CA1 P00915 3/20 0.52
CASP3 P42574 2/20 0.51
CASP1 P29466 1/20 0.51
CASP4 P49662 1/20 0.51
CASP7 P55210 1/20 0.51
CASP9 P55211 1/20 0.51
CASP6 P55212 1/20 0.51
CASP8 Q14790 1/20 0.51
SCN2A Q99250 2/20 0.49
KMT2A Q03164 3/20 0.48
MEN1 O00255 2/20 0.48
GAA P10253 1/20 0.47
ALOX15 P16050 1/20 0.47
HSD17B10 Q99714 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
SCHEMBL31687464 0.88 ALDH1A1 (0.73) ALDH1A1HTTHPGDCA12CA2
SCHEMBL2049541 0.88 ALDH1A1 (0.73) ALDH1A1HTTHPGDCA12CA2
SCHEMBL1832812 0.85 CA12 (0.60) CA12CA2CA9CA1CASP3
SCHEMBL17029125 0.80 CASP3 (0.66) ALDH1A1HTTHPGDCA12CA2
SCHEMBL21176664 0.80 CA12 (0.70) HPGDCA12CA2CA9CA1
SCHEMBL2567466 0.79 ALDH1A1 (0.55) ALDH1A1HTTHPGDCA12CA2
SCHEMBL7073273 0.78 KMT2A (0.51) ALDH1A1HTTHPGDCA12CA2
SCHEMBL6675322 0.78 KDM4E (0.59) ALDH1A1HTTHPGDCA12CA2
SCHEMBL3856490 0.77 CA12 (0.76) HTTCA12CA2CA9CA1
SCHEMBL16744038 0.76 KMT2A (0.56) ALDH1A1HTTHPGDCA12CA2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9006459-B2 Fluorescent markers and use thereof for labeling specific protein targets UNIVERSITY OF OTTAWA (CA) 2015-04-14 US disclosed
US-9006459-B2 Fluorescent markers and use thereof for labeling specific protein targets UNIVERSITY OF OTTAWA (CA) 2015-04-14 US disclosed
US-9006459-B2 Fluorescent markers and use thereof for labeling specific protein targets UNIVERSITY OF OTTAWA (CA) 2015-04-14 US disclosed
US-20150004712-A1 FLUORESCENT MARKERS AND USE THEREOF FOR LABELING SPECIFIC PROTEIN TARGETS UNIVERSITY OF OTTAWA (CA) 2015-01-01 US disclosed
US-20150004712-A1 FLUORESCENT MARKERS AND USE THEREOF FOR LABELING SPECIFIC PROTEIN TARGETS UNIVERSITY OF OTTAWA (CA) 2015-01-01 US disclosed
US-20150004712-A1 FLUORESCENT MARKERS AND USE THEREOF FOR LABELING SPECIFIC PROTEIN TARGETS UNIVERSITY OF OTTAWA (CA) 2015-01-01 US disclosed
US-8835641-B2 Fluorescent markers and use thereof for labeling specific protein targets UNIVERSITY OF OTTAWA (CA) 2014-09-16 US disclosed
US-8835641-B2 Fluorescent markers and use thereof for labeling specific protein targets UNIVERSITY OF OTTAWA (CA) 2014-09-16 US disclosed
US-8835641-B2 Fluorescent markers and use thereof for labeling specific protein targets UNIVERSITY OF OTTAWA (CA) 2014-09-16 US disclosed
US-20120171665-A1 FLUORESCENT MARKERS AND USE THEREOF FOR LABELING SPECIFIC PROTEIN TARGETS UNIVERSITE DE MONTREAL (CA) 2012-07-05 US disclosed
US-20120171665-A1 FLUORESCENT MARKERS AND USE THEREOF FOR LABELING SPECIFIC PROTEIN TARGETS UNIVERSITE DE MONTREAL (CA) 2012-07-05 US disclosed
US-20120171665-A1 FLUORESCENT MARKERS AND USE THEREOF FOR LABELING SPECIFIC PROTEIN TARGETS UNIVERSITE DE MONTREAL (CA) 2012-07-05 US disclosed
US-20040157919-A1 Trisubstituted carbocyclic cyclophilin binding compounds and their use WU YONG-QIAN (US) 2004-08-12 US disclosed
US-6656971-B2 Non-peptidic small organic compounds having an affinity for cyclophilin (CyP)-type immunophilins; inhibiting their peptidyl-prolyl isomerase activity; treating variety of medical conditions GUILFORD PHARMACEUTICALS INC. 2003-12-02 US disclosed
EP-1360173-A2 TRISUBSTITUTED CARBOCYCLIC CYCLOPHILIN BINDING COMPOUNDS AND THEIR USE GUILFORD PHARMACEUTICALS INC. (US) 2003-11-12 EP disclosed
US-20020165275-A1 Trisubstituted carbocyclic cyclophilin binding compounds and their use GUILFORD PHARMACEUTICALS INC. 2002-11-07 US disclosed
WO-2002059080-A2 TRISUBSTITUTED CARBOCYCLIC CYCLOPHILIN BINDING COMPOUNDS AND THEIR USE GUILFORD PHARMACEUTICALS INC. (US) 2002-08-01 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 (4 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-20120171665-A1 FLUORESCENT MARKERS AND USE THEREOF FOR LABELING SPECIFIC PROTEIN TARGETS HNRNPH1, HNRNPH3, HNRNPC ALDH1A1 2633/4885HTT 2402/4885HPGD 1817/4885
US-20040157919-A1 Trisubstituted carbocyclic cyclophilin binding compounds and their use FKBP2, PPIG, FKBP8 ALDH1A1 2070/4885HTT 2932/4885HPGD 384/4885
US-20150004712-A1 FLUORESCENT MARKERS AND USE THEREOF FOR LABELING SPECIFIC PROTEIN TARGETS HNRNPH1, HNRNPH3, HNRNPC ALDH1A1 2633/4885HTT 2402/4885HPGD 1817/4885
US-20020165275-A1 Trisubstituted carbocyclic cyclophilin binding compounds and their use FKBP2, PPIG, FKBP8 ALDH1A1 2070/4885HTT 2932/4885HPGD 384/4885

“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.