SCHEMBL2742977

SCHEMBL2742977

CC(C)c1ncccc1[N+](=O)[O-]

nearest known ligand 0.62

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.62
PDE10A Q9Y233 1/20 0.53
MEN1 O00255 5/20 0.51
KMT2A Q03164 5/20 0.51
SMN1; SMN2 Q16637 4/20 0.51
POLB P06746 1/20 0.51
PAX8 Q06710 1/20 0.47
MAPT P10636 4/20 0.47
RAB9A P51151 3/20 0.47
NPC1 O15118 3/20 0.47
KDM4E B2RXH2 2/20 0.47
CTSB P07858 2/20 0.47
TDP1 Q9NUW8 2/20 0.47
GAA P10253 2/20 0.47
L3MBTL1 Q9Y468 2/20 0.47
CYP1A2 P05177 2/20 0.47
CYP2C9 P11712 2/20 0.47
LMNA P02545 2/20 0.47
IDO1 P14902 1/20 0.47
TDO2 P48775 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
SCHEMBL31392522 0.87 ALDH1A1 (0.57) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
Ammonia Solution, Strong SCHEMBL4275842 0.86 ALDH1A1 (0.56) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
SCHEMBL17806132 0.84 ALDH1A1 (0.58) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
SCHEMBL1332847 0.84 ALDH1A1 (0.55) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
SCHEMBL27873025 0.83 ALDH1A1 (0.61) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
SCHEMBL18188350 0.83 ALDH1A1 (0.56) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
SCHEMBL11815548 0.83 ALDH1A1 (0.56) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
SCHEMBL3800934 0.83 ALDH1A1 (0.56) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
SCHEMBL31392562 0.81 ALDH1A1 (0.55) ALDH1A1PDE10AMEN1KMT2ASMN1; SMN2
SCHEMBL14414383 0.80 ALDH1A1 (0.54) ALDH1A1PDE10AMEN1KMT2ASMN1; 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 20 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240083913-A1 Small Molecule Inhibitors of KRAS G12C Mutant MERCK SHARP & DOHME LLC 2024-03-14 US disclosed
CN-114867726-B Small molecule inhibitors of KRAS G12C mutants 默沙东有限责任公司 2023-11-28 CN disclosed
CN-114867726-A Small molecule inhibitors of KRAS G12C mutant 默沙东公司 2022-08-05 CN disclosed
EP-3288940-A1 AZABENZIMIDAZOLES AND THEIR USE AS AMPA RECEPTOR MODULATORS Janssen Pharmaceutica NV (BE) 2018-03-07 EP disclosed
US-20170112891-A1 HINDERED DISULFIDE DRUG CONJUGATES GENENTECH INC (US) 2017-04-27 US disclosed
US-20170112891-A1 HINDERED DISULFIDE DRUG CONJUGATES GENENTECH INC (US) 2017-04-27 US disclosed
WO-2016176460-A1 AZABENZIMIDAZOLES AND THEIR USE AS AMPA RECEPTOR MODULATORS JANSSEN PHARMACEUTICA NV (BE) 2016-11-03 WO disclosed
US-9434721-B2 Therapeutic agents useful for treating pain PURDUE PHARMA L.P. (US) 2016-09-06 US disclosed
US-20140142112-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN PURDUE PHARMA L.P. (US) 2014-05-22 US disclosed
US-8536177-B2 Therapeutic agents useful for treating pain PURDUE PHARMA L.P. (US) 2013-09-17 US disclosed
US-8518916-B2 Heterocyclic derivatives as M-GLU5 antagonists RECORDATI IRELAND LIMITED (IE) 2013-08-27 US disclosed
US-8227467-B2 Therapeutic agents useful for treating pain PURDUE PHARMA L.P. (US) 2012-07-24 US disclosed
US-20120015954-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN PURDUE PHARMA L.P. (US) 2012-01-19 US disclosed
US-20120004217-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN PURDUE PHARMA L.P. (US) 2012-01-05 US disclosed
US-20110152324-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN PURDUE PHARMA L.P. (US) 2011-06-23 US disclosed
US-7897622-B2 2-amido-5-oxo/thio-benzoic acid derivatives; hepatitis C virus infection; synergistic with another inhibitor of HCV polymerase or immunomodulatory agent such as interferons BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-01 US disclosed
US-7683063-B2 Therapeutic agents useful for treating pain PURDUE PHARMA L.P. (US) 2010-03-23 US disclosed
US-20090042841-A1 NOVEL HETEROCYCLIC DERIVATIVES AS M-GLU5 ANTAGONISTS RECORDATI IRELAND LIMITED (IE) 2009-02-12 US disclosed
US-20080045516-A1 Viral Polymerase Inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-02-21 US disclosed
US-20070027159-A1 Therapeutic agents useful for treating pain PURDUE PHARMA L.P. 2007-02-01 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 (9 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-20120015954-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN CDR2, GRIN1, HRH2 ALDH1A1 965/4885PDE10A 2300/4885MEN1 2871/4885
US-20070027159-A1 Therapeutic agents useful for treating pain ARRB1, FPR1, OPRL1 ALDH1A1 875/4885PDE10A 1627/4885MEN1 4686/4885
US-20110152324-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN ARRB1, FPR1, OPRL1 ALDH1A1 875/4885PDE10A 1627/4885MEN1 4686/4885
US-20090042841-A1 NOVEL HETEROCYCLIC DERIVATIVES AS M-GLU5 ANTAGONISTS GRM5, GRIK5, GRM3 ALDH1A1 3393/4885PDE10A 1499/4885MEN1 754/4885
US-20140142112-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN CDR2, GRIN1, HRH2 ALDH1A1 965/4885PDE10A 2300/4885MEN1 2871/4885
US-20120004217-A1 THERAPEUTIC AGENTS USEFUL FOR TREATING PAIN CDR2, GRIN1, HRH2 ALDH1A1 965/4885PDE10A 2300/4885MEN1 2871/4885
US-20240083913-A1 Small Molecule Inhibitors of KRAS G12C Mutant KRAS, NRAS, HRAS ALDH1A1 4287/4885PDE10A 3542/4885MEN1 528/4885
US-20080045516-A1 Viral Polymerase Inhibitors POLR2A, POLR2H, POLR2E ALDH1A1 1625/4885PDE10A 3219/4885MEN1 4804/4885
US-20170112891-A1 HINDERED DISULFIDE DRUG CONJUGATES STS, TST, SCLY ALDH1A1 143/4885PDE10A 4484/4885MEN1 3496/4885

“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.