SCHEMBL396053

SCHEMBL396053

CC(=O)Nc1cc([N+](=O)[O-])ccc1Br

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 3/20 0.57
KMT2A Q03164 3/20 0.51
MEN1 O00255 1/20 0.51
CXCR1 P25024 1/20 0.51
CXCR2 P25025 1/20 0.51
TDP1 Q9NUW8 1/20 0.51
HDAC6 Q9UBN7 1/20 0.51
GAA P10253 3/20 0.50
CYP19A1 P11511 1/20 0.50
HTT P42858 4/20 0.49
CYP1A2 P05177 1/20 0.49
MAPT P10636 3/20 0.48
DYRK1A Q13627 1/20 0.48
TP53 P04637 1/20 0.47
EPHX1 P07099 1/20 0.46
PKM P14618 1/20 0.46
NPSR1 Q6W5P4 1/20 0.46
CA1 P00915 1/20 0.45
CA2 P00918 1/20 0.45
CA9 Q16790 1/20 0.45

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
SCHEMBL5485824 0.93 SMN1; SMN2 (0.54) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL4970698 0.92 SMN1; SMN2 (0.50) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL5455180 0.87 GAA (0.64) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL2230525 0.85 KMT2A (0.52) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL2230530 0.85 KMT2A (0.52) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL30661616 0.85 KMT2A (0.47) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL2144447 0.85 KMT2A (0.47) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL2311747 0.84 HTT (0.65) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL6318886 0.83 LMNA (0.48) SMN1; SMN2KMT2AMEN1CXCR1CXCR2
SCHEMBL4326710 0.82 SMN1; SMN2 (0.58) SMN1; SMN2KMT2ATDP1GAACYP19A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
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-3216787-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS Vertex Pharmaceuticals Incorporated (US) 2017-09-13 EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP disclosed
EP-2502911-B1 Modulators of ATP-binding cassette transporters VERTEX PHARMA (US) 2017-04-05 EP disclosed
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2016-11-03 US disclosed
EP-1358184-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE Amgen Inc. (US) 2003-11-05 EP disclosed
US-20030203922-A1 Substituted amine derivatives and methods of use AMGEN INC. 2003-10-30 US disclosed
US-20030195201-A1 Vanilloid receptor ligands and their use in treatments AMGEN INC. 2003-10-16 US disclosed
US-20030195230-A1 Substituted amine derivatives and methods of use AMGEN INC. 2003-10-16 US disclosed
US-20030134836-A1 Substituted arylamine derivatives and methods of use AMGEN INC. 2003-07-17 US disclosed
US-20030125339-A1 Substituted alkylamine derivatives and methods of use AMGEN INC. 2003-07-03 US disclosed
WO-2003049702-A2 VANILLOID RECEPTOR LIGANDS AND THEIR USE IN TREATMENTS AMGEN INC. (US) 2003-06-19 WO disclosed
WO-2003018021-A1 2,4-DISUBSTITUTED PYRIMIDINYL DERIVATIVES FOR USE AS ANTICANCER AGENTS AMGEN INC. (US) 2003-03-06 WO disclosed
WO-2002068406-A2 SUBSTITUTED AMINE DERIVATIVES AND THEIR USE FOR THE TREATMENT OF ANGIOGENESIS AMGEN INC. (US) 2002-09-06 WO disclosed
WO-2002066470-A1 SUBSTITUTED ALKYLAMINE DERIVATIVES AND METHODS OF USE AMGEN INC. (US) 2002-08-29 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 (8 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 SMN1; SMN2 4837/4885KMT2A 4245/4885MEN1 4698/4885
US-20030195201-A1 Vanilloid receptor ligands and their use in treatments TRPV1, TRPV2, TRPV3 SMN1; SMN2 2292/4885KMT2A 3770/4885MEN1 3327/4885
US-20030125339-A1 Substituted alkylamine derivatives and methods of use AADAC, NAT1, PIGO SMN1; SMN2 2090/4885KMT2A 1313/4885MEN1 1464/4885
US-10662192-B2 Modulators of ATP-binding cassette transporters CFTR, ABCB1, ABCC2 SMN1; SMN2 4837/4885KMT2A 4245/4885MEN1 4698/4885
US-20030134836-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR SMN1; SMN2 2424/4885KMT2A 1457/4885MEN1 2237/4885
US-20030203922-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 SMN1; SMN2 1788/4885KMT2A 1259/4885MEN1 664/4885
US-20160318931-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 SMN1; SMN2 4837/4885KMT2A 4245/4885MEN1 4698/4885
US-20030195230-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 SMN1; SMN2 1788/4885KMT2A 1259/4885MEN1 664/4885

“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.