SCHEMBL177714

SCHEMBL177714

O=[N+]([O-])c1ccc(Sc2ccc(O)cc2)cc1

nearest known ligand 0.75

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 7/20 0.66
MEN1 O00255 6/20 0.66
KMT2A Q03164 6/20 0.66
NR1H2 P55055 1/20 0.58
ALDH1A1 P00352 6/20 0.54
MAPK1 P28482 3/20 0.54
GAA P10253 3/20 0.54
PKM P14618 1/20 0.54
HPGD P15428 3/20 0.54
HTT P42858 3/20 0.54
SMN1; SMN2 Q16637 2/20 0.54
LMNA P02545 2/20 0.50
NPSR1 Q6W5P4 1/20 0.49
CYP2C9 P11712 1/20 0.48
CYP2C19 P33261 1/20 0.48
CES1 P23141 1/20 0.47
TDP1 Q9NUW8 2/20 0.46
KDM4E B2RXH2 1/20 0.46
PTGS1 P23219 1/20 0.46
PTGS2 P35354 1/20 0.46

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
Diphenylsulfane SCHEMBL27732156 0.90 MEN1 (0.55) MAPTMEN1KMT2ANR1H2ALDH1A1
SCHEMBL3328543 0.89 MAPT (0.79) MAPTMEN1KMT2AALDH1A1MAPK1
SCHEMBL4163474 0.89 MAPT (0.79) MAPTMEN1KMT2AALDH1A1MAPK1
SCHEMBL8934649 0.87 MAPT (0.76) MAPTMEN1KMT2AALDH1A1MAPK1
Fluoride SCHEMBL29135589 0.87 MAPT (0.76) MAPTMEN1KMT2AALDH1A1MAPK1
SCHEMBL8934655 0.87 MAPT (0.76) MAPTMEN1KMT2AALDH1A1MAPK1
P-Nitrophenol SCHEMBL1839 0.87 CES1 (0.58) MAPTMEN1KMT2AALDH1A1MAPK1
P-Nitrophenol SCHEMBL11048842 0.87 CES1 (0.58) MAPTMEN1KMT2AALDH1A1MAPK1
P-Nitrophenol SCHEMBL29806213 0.87 CES1 (0.58) MAPTMEN1KMT2AALDH1A1MAPK1
P-Nitrophenol SCHEMBL23273098 0.84 CES1 (0.56) MAPTMEN1KMT2AALDH1A1MAPK1

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 64 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120302587-A1 RHO-KINASE INHIBITORS NAGARAHNAM DHANAPALAN (US) 2012-11-29 US disclosed
US-20120302587-A1 RHO-KINASE INHIBITORS NAGARAHNAM DHANAPALAN (US) 2012-11-29 US disclosed
US-20120302587-A1 RHO-KINASE INHIBITORS NAGARAHNAM DHANAPALAN (US) 2012-11-29 US disclosed
US-20120270878-A1 INHIBITION OF P38 KINASE USING SYMMETRICAL AND UNSYMMETRICAL DIPHENYL UREAS BAYER HEALTHERCARE LLC (US) 2012-10-25 US disclosed
EP-1470121-B1 PYRIMIDINE DERIVATIVES AS RHO-KINASE INHIBITORS BAYER HEALTHCARE LLC (US) 2012-07-11 EP disclosed
EP-1470121-B1 PYRIMIDINE DERIVATIVES AS RHO-KINASE INHIBITORS BAYER HEALTHCARE LLC (US) 2012-07-11 EP disclosed
US-20120149706-A1 INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS DUMAS JACQUES (US) 2012-06-14 US disclosed
US-20120129893-A1 Inhibition Of Raf Kinase Using Substituted Heterocyclic Ureas DUMAS JACQUES (US) 2012-05-24 US disclosed
US-20120053179-A1 Rho-Kinase Inhibitors NAGARATHNAM DHANAPALAN (US) 2012-03-01 US disclosed
US-20120053179-A1 Rho-Kinase Inhibitors NAGARATHNAM DHANAPALAN (US) 2012-03-01 US disclosed
EP-1049664-A1 INHIBITION OF RAF KINASE USING SYMMETRICAL AND UNSYMMETRICAL SUBSTITUTED DIPHENYL UREAS Bayer Corporation (US) 2000-11-08 EP disclosed
EP-1047418-A1 INHIBITION OF RAF KINASE USING SUBSTITUTED HETEROCYCLIC UREAS Bayer Corporation (US) 2000-11-02 EP disclosed
EP-1042305-A1 INHIBITION OF p38 KINASE USING SYMMETRICAL AND UNSYMMETRICAL DIPHENYL UREAS Bayer Corporation (US) 2000-10-11 EP disclosed
EP-1041982-A1 INHIBITION OF p38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS Bayer Corporation (US) 2000-10-11 EP disclosed
EP-1013629-A1 Preparation process of fluorine subsituted aromatic compound Mitsui Chemicals, Inc. (JP) 2000-06-28 EP disclosed
WO-1999032106-A1 INHIBITION OF RAF KINASE USING SUBSTITUTED HETEROCYCLIC UREAS BAYER CORPORATION (US) 1999-07-01 WO disclosed
WO-1999032436-A1 INHIBITION OF RAF KINASE USING SYMMETRICAL AND UNSYMMETRICAL SUBSTITUTED DIPHENYL UREAS BAYER CORPORATION (US) 1999-07-01 WO disclosed
WO-1999032111-A1 INHIBITION OF p38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS BAYER CORPORATION (US) 1999-07-01 WO disclosed
WO-1999032463-A1 INHIBITION OF p38 KINASE USING SYMMETRICAL AND UNSYMMETRICAL DIPHENYL UREAS BAYER CORPORATION (US) 1999-07-01 WO disclosed
US-4029774-A PHOSPHORODITHIOATES AND THEIR DERIVATIVES AND PESTICIDAL USE ROHM AND HAAS COMPANY (US) 1977-06-14 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 (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-20120053179-A1 Rho-Kinase Inhibitors CIT, ROCK1, ROCK2 MAPT 1689/4885MEN1 2099/4885KMT2A 3704/4885
US-20120149706-A1 INHIBITION OF P38 KINASE ACTIVITY USING SUBSTITUTED HETEROCYCLIC UREAS MAPK1, MAP3K1, MAP3K7 MAPT 825/4885MEN1 3545/4885KMT2A 2201/4885
US-20120270878-A1 INHIBITION OF P38 KINASE USING SYMMETRICAL AND UNSYMMETRICAL DIPHENYL UREAS MAP2K2, MAPK1, MAP2K1 MAPT 618/4885MEN1 4566/4885KMT2A 2870/4885
US-20120129893-A1 Inhibition Of Raf Kinase Using Substituted Heterocyclic Ureas BRAF, RAF1, ARAF MAPT 3056/4885MEN1 2248/4885KMT2A 1462/4885
US-20120302587-A1 RHO-KINASE INHIBITORS CIT, ROCK1, ROCK2 MAPT 1689/4885MEN1 2099/4885KMT2A 3704/4885

“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.