SCHEMBL679046

SCHEMBL679046

CC(C)(C)Cc1cccc([N+](=O)[O-])c1

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 4/20 0.61
LMNA P02545 2/20 0.55
CYP1A2 P05177 2/20 0.53
CYP2C19 P33261 2/20 0.53
CYP2D6 P10635 1/20 0.53
CYP2C9 P11712 1/20 0.53
ALDH1A1 P00352 6/20 0.52
ACHE P22303 1/20 0.52
MEN1 O00255 2/20 0.50
MAPT P10636 2/20 0.50
KMT2A Q03164 2/20 0.50
HSP90AA1 P07900 1/20 0.50
PYCR1 P32322 1/20 0.50
TDP1 Q9NUW8 2/20 0.48
KDM4E B2RXH2 1/20 0.48
CYP3A4 P08684 1/20 0.48
ALOX15 P16050 1/20 0.47
MAOA P21397 1/20 0.47
MAOB P27338 1/20 0.47
POLB P06746 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
SCHEMBL27471576 0.86 TSHR (0.57) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL18970231 0.85 TSHR (0.56) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL9163048 0.83 TSHR (0.54) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL18970233 0.83 TSHR (0.54) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL11910298 0.83 TSHR (0.57) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL22165229 0.82 TSHR (0.53) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL28369566 0.82 CYP1A2 (0.54) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL6986228 0.82 TSHR (0.66) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL30781045 0.82 TSHR (0.61) TSHRLMNACYP1A2CYP2C19CYP2D6
SCHEMBL27323340 0.82 TSHR (0.61) TSHRLMNACYP1A2CYP2C19CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3743430-B1 AMINOPYRROLOTRIAZINES AS KINASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2023-08-02 EP disclosed
US-20210186970-A1 SELECTIVE CALCIUM CHANNEL ANTAGONISTS NORTHWESTERN UNIVERSITY 2021-06-24 US disclosed
US-10882871-B2 18/19F-labelled compounds which target the prostate specific membrane antigen BRITISH COLUMBIA CANCER AGENCY BRANCH 2021-01-05 US disclosed
US-20200347071-A1 AMINOPYRROLOTRIAZINES AS KINASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2020-11-05 US disclosed
US-10458995-B2 Combinatorial synthesis and biomarker development TEN30 BIOSCIENCES, INC. 2019-10-29 US disclosed
US-20190167685-A1 SELECTIVE CALCIUM CHANNEL ANTAGONISTS NORTHWESTERN UNIVERSITY 2019-06-06 US disclosed
US-20190113521-A1 COMBINATORIAL SYNTHESIS AND BIOMARKER DEVELOPMENT TEN30 BIOSCIENCES, INC. 2019-04-18 US disclosed
US-10022371-B2 Procaspase-activating compounds and methods THE BOARD OF TRUSTEES OF THE UNIVERSITY OF ILLINOIS (US) 2018-07-17 US disclosed
US-20170355700-A1 PYRAZOLOPYRIMIDINE ANTIBACTERIAL AGENTS NORTHERN ILLINOIS RESEARCH FOUNDATION 2017-12-14 US disclosed
US-20170355700-A1 PYRAZOLOPYRIMIDINE ANTIBACTERIAL AGENTS NORTHERN ILLINOIS RESEARCH FOUNDATION 2017-12-14 US disclosed
US-20080132525-A1 isoforms DNMT1 and DNMT3b2; for example: 2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(phenethylamino)-9H-purin-9-yl)-tetrahydrofuran-2-yl)methylthio)butanoic acid METHYLGENE INC. (CA) 2008-06-05 US disclosed
US-20080045527-A1 Immunomodulating Heterocyclic Compounds MEDIGENE LIMITED (GB) 2008-02-21 US disclosed
US-20080027096-A1 Novel Pharmaceutical Compositions KARO BIO AB (SE) 2008-01-31 US disclosed
US-7319163-B2 Thyroid receptor antagonists for the treatment of cardiac and metabolic disorders KARO BIO AB (SE) 2008-01-15 US disclosed
US-7276505-B2 Immunomodulating heterocyclic compounds MEDIGENE LIMITED (GB) 2007-10-02 US disclosed
US-20070225365-A1 Cetp Inhibitors MERCK & CO., INC. (US) 2007-09-27 US disclosed
EP-1112269-A2 HIV PROTEASE INHIBITORS WARNER-LAMBERT COMPANY (US) 2001-07-04 EP disclosed
WO-2000015634-A2 HIV PROTEASE INHIBITORS WARNER-LAMBERT COMPANY (US) 2000-03-23 WO disclosed
EP-0935597-A2 DIHYDROPYRONES WITH IMPROVED ANTIVIRAL ACTIVITY WARNER-LAMBERT COMPANY (US) 1999-08-18 EP disclosed
WO-1998019997-A2 DIHYDROPYRONES WITH IMPROVED ANTIVIRAL ACTIVITY WARNER-LAMBERT COMPANY (US) 1998-05-14 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 (12 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-20190167685-A1 SELECTIVE CALCIUM CHANNEL ANTAGONISTS CACNA1C, CACNA1B, CACNA1G TSHR 4014/4885LMNA 1316/4885CYP1A2 4681/4885
US-20070225365-A1 Cetp Inhibitors CETP, APOB, NPC1 TSHR 3505/4885LMNA 293/4885CYP1A2 380/4885
US-20080027096-A1 Novel Pharmaceutical Compositions AR, NR5A1, CYP17A1 TSHR 660/4885LMNA 4169/4885CYP1A2 424/4885
US-20200347071-A1 AMINOPYRROLOTRIAZINES AS KINASE INHIBITORS RIPK1, RIPK2, RIPK4 TSHR 3798/4885LMNA 3691/4885CYP1A2 3312/4885
US-10882871-B2 18/19F-labelled compounds which target the prostate specific membrane antigen KLK3, FOLH1, FOLR1 TSHR 1326/4885LMNA 3766/4885CYP1A2 3426/4885
US-20170355700-A1 PYRAZOLOPYRIMIDINE ANTIBACTERIAL AGENTS DHPS, FDPS, IMPDH1 TSHR 3838/4885LMNA 4005/4885CYP1A2 90/4885
US-20190113521-A1 COMBINATORIAL SYNTHESIS AND BIOMARKER DEVELOPMENT APP, PSEN2, PSEN1 TSHR 4495/4885LMNA 4106/4885CYP1A2 4771/4885
US-20080132525-A1 isoforms DNMT1 and DNMT3b2; for example: 2-amino-4-(((2S,3S,4R,5R)-3,4-dihydroxy-5-(6-(phenethylamino)-9H-purin-9-yl)-tetrahydrofuran-2-yl)methylthio)butanoic acid DNMT3B, DNMT1, DNMT3L TSHR 4203/4885LMNA 2261/4885CYP1A2 325/4885
US-20080045527-A1 Immunomodulating Heterocyclic Compounds CD40, CD40LG, NGFR TSHR 211/4885LMNA 3390/4885CYP1A2 3253/4885
US-10022371-B2 Procaspase-activating compounds and methods CASP3, CASP5, CASP6 TSHR 4827/4885LMNA 294/4885CYP1A2 4269/4885
US-10458995-B2 Combinatorial synthesis and biomarker development APP, PSEN2, PSEN1 TSHR 4386/4885LMNA 4126/4885CYP1A2 4762/4885
US-20210186970-A1 SELECTIVE CALCIUM CHANNEL ANTAGONISTS CACNA1C, CACNA1B, CACNA1G TSHR 4014/4885LMNA 1316/4885CYP1A2 4681/4885

“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.