SCHEMBL397137

SCHEMBL397137

O=[N+]([O-])c1ccc(OC(F)(F)F)c([N+](=O)[O-])c1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HSPB1 P04792 3/20 0.56
ALDH1A1 P00352 5/20 0.53
HIF1A Q16665 1/20 0.53
MEN1 O00255 5/20 0.53
KMT2A Q03164 5/20 0.53
MAPT P10636 4/20 0.53
TDP1 Q9NUW8 1/20 0.50
MAPK1 P28482 2/20 0.49
TP53 P04637 1/20 0.49
HPGD P15428 1/20 0.49
TSHR P16473 1/20 0.49
SMN1; SMN2 Q16637 1/20 0.49
GPR35 Q9HC97 1/20 0.49
TXNRD1 Q16881 1/20 0.47
TXNRD3 Q86VQ6 1/20 0.47
TXNRD2 Q9NNW7 1/20 0.47
TTR P02766 3/20 0.47
LMNA P02545 2/20 0.47
POLB P06746 1/20 0.47
PNMT P11086 3/20 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
SCHEMBL30062398 1.00 HSPB1 (0.56) HSPB1ALDH1A1HIF1AMEN1KMT2A
SCHEMBL9367150 0.86 AKR1C3 (0.50) HSPB1ALDH1A1HIF1AMEN1KMT2A
SCHEMBL10498181 0.85 HSPB1 (0.52) HSPB1ALDH1A1HIF1AMEN1KMT2A
SCHEMBL8643566 0.83 HSPB1 (0.51) HSPB1ALDH1A1HIF1AMEN1KMT2A
SCHEMBL1275605 0.83 HSPB1 (0.51) HSPB1KMT2AMAPTTDP1LMNA
SCHEMBL7823977 0.83 KMT2A (0.53) HSPB1ALDH1A1HIF1AMEN1KMT2A
SCHEMBL10916019 0.83 CYP1A2 (0.52) HSPB1ALDH1A1HIF1AMEN1KMT2A
SCHEMBL1130254 0.81 ALDH1A1 (0.53) HSPB1ALDH1A1MEN1KMT2AMAPT
SCHEMBL16959020 0.81 PTPN1 (0.40) HSPB1ALDH1A1HIF1AMEN1KMT2A
SCHEMBL2311099 0.81 S100A4 (0.42) HSPB1ALDH1A1MAPTTDP1SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-115353457-A Asymmetric carbonic ester and preparation method thereof 武汉理工大学 2022-11-18 CN claimed
CN-115353457-A Asymmetric carbonic ester and preparation method thereof 武汉理工大学 2022-11-18 CN disclosed
CN-107501099-B Modulators of ATP-binding cassette transporters 沃泰克斯药物股份有限公司 2021-03-19 CN disclosed
EP-3705477-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2020-09-09 EP disclosed
US-10662192-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2020-05-26 US disclosed
EP-3216787-B1 INTERMEDIATES FOR THE PREPARATION OF MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMA (US) 2020-02-19 EP disclosed
US-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2019-05-16 US disclosed
EP-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 EP disclosed
EP-2643496-B1 USE OF THIN FILMS OF MESOPOROUS SILICA AS SENSITIVE COMPONENTS IN GRAVIMETRIC SENSORS FOR DETERMINING THE CONCENTRATION OF NITRATE COMPOUNDS IN GASES COMMISSARIAT L ENERGIE ATOMIQUE ET AUX ENERGIES ALTERNATIVES (FR) 2017-04-12 EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP disclosed
US-20080044910-A1 Chemical Sensors Comprising Fluorescent Conjugated Polymers as Sensitive Materials, and Their use in the Detection or Assaying of Nitro Compounds COMMISSARIAT A L'ENERGIE ATOMIQUE (FR) 2008-02-21 US disclosed
EP-1817363-A1 CHEMICAL SENSORS COMPRISING ANILINE POLYSILOXANES AS SENSITIVE MATERIALS AND USE THEREOF FOR DETECTING OF ASSAYING NITRO COMPOUNDS Commissariat à l'Energie Atomique (FR) 2007-08-15 EP disclosed
WO-2007075946-A1 COMPOUNDS USEFUL IN CFTR ASSAYS AND METHODS THEREWITH VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-07-05 WO disclosed
EP-1773816-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2007-04-18 EP disclosed
EP-1733210-A1 CHEMICAL SENSORS COMPRISING FLUORESCENT CONJUGATED POLYMERS AS SENSITIVE MATERIALS, AND THE USE THEREOF FOR THE DETECTION OR DOSAGE OF NITRATED COMPOUNDS COMMISSARIAT A L'ENERGIE ATOMIQUE (FR) 2006-12-20 EP disclosed
EP-1731548-A1 Use of fluorescent polysiloxanes in chemical sensors for detection or dosage of nitrated compounds COMMISSARIAT A L'ENERGIE ATOMIQUE (FR) 2006-12-13 EP disclosed
WO-2006037921-A1 CHEMICAL SENSORS COMPRISING ANILINE POLYSILOXANES AS SENSITIVE MATERIALS AND USE THEREOF FOR DETECTING OF ASSAYING NITRO COMPOUNDS COMMISSARIAT A L'ENERGIE ATOMIQUE (FR) 2006-04-13 WO disclosed
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders VERTEX PHARMACEUTICALS INCORPORATED 2006-04-06 US disclosed
WO-2006002421-A2 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2006-01-05 WO disclosed
WO-2005103653-A1 CHEMICAL SENSORS COMPRISING FLUORESCENT CONJUGATED POLYMERS AS SENSITIVE MATERIALS, AND THE USE THEREOF FOR THE DETECTION OR DOSAGE OF NITRATED COMPOUNDS COMMISSARIAT A L'ENERGIE ATOMIQUE (FR) 2005-11-03 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 (3 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-20190144450-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 HSPB1 392/4885ALDH1A1 2165/4885HIF1A 736/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 HSPB1 392/4885ALDH1A1 2165/4885HIF1A 736/4885
US-20060074075-A1 including cystic fibrosis transmembrane conductance regulator (\"CFTR\"), used for treating genetic disorders; respiratory system disorders CFTR, ABCC4, ABCC2 HSPB1 756/4885ALDH1A1 2221/4885HIF1A 1135/4885

“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.