SCHEMBL776520

SCHEMBL776520

CC(C)(N)Cc1ccc([N+](=O)[O-])cc1

nearest known ligand 0.57

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
LOXL2 Q9Y4K0 1/20 0.57
ALDH1A1 P00352 2/20 0.52
SLC6A2 P23975 2/20 0.52
HTR2A P28223 1/20 0.52
SLC6A4 P31645 1/20 0.52
HRH1 P35367 1/20 0.52
HTR2B P41595 1/20 0.52
CHRNA4 P43681 1/20 0.52
SLC6A3 Q01959 1/20 0.52
IDO1 P14902 4/20 0.52
TAAR1 Q96RJ0 1/20 0.50
TSHR P16473 1/20 0.48
ACHE P22303 1/20 0.47
HSD17B10 Q99714 1/20 0.47
CYP2C19 P33261 3/20 0.46
POLB P06746 1/20 0.46
KDM4E B2RXH2 1/20 0.44
CA12 O43570 1/20 0.44
CA1 P00915 1/20 0.44
CA2 P00918 1/20 0.44

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
Phentermine SCHEMBL5708330 0.92 SLC6A2 (0.61) LOXL2ALDH1A1SLC6A2HTR2ASLC6A4
Sulfuric Acid SCHEMBL2003766 0.92 LOXL2 (0.49) LOXL2ALDH1A1SLC6A2HTR2ASLC6A4
SCHEMBL75530 0.84 LOXL2 (0.55) LOXL2ALDH1A1IDO1TSHRACHE
SCHEMBL9307922 0.81 LOXL2 (0.58) LOXL2ALDH1A1IDO1TSHRACHE
SCHEMBL21058259 0.81 TSHR (0.55) LOXL2ALDH1A1IDO1TSHRACHE
SCHEMBL9053221 0.81 LOXL2 (0.57) LOXL2ALDH1A1IDO1TSHRCYP2C19
SCHEMBL7107843 0.81 LOXL2 (0.52) LOXL2ALDH1A1IDO1TSHRACHE
SCHEMBL97944 0.81 LOXL2 (0.52) LOXL2ALDH1A1IDO1TSHRACHE
SCHEMBL1627332 0.81 TSHR (0.53) LOXL2ALDH1A1IDO1TSHRACHE
SCHEMBL7107845 0.79 LOXL2 (0.50) LOXL2ALDH1A1IDO1TSHRACHE

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-20170275301-A1 Benzenesulfonyl-Asymmetric Ureas and Medical Uses Thereof HELSINN HEALTHCARE SA (CH) 2017-09-28 US disclosed
US-20170275301-A1 Benzenesulfonyl-Asymmetric Ureas and Medical Uses Thereof HELSINN HEALTHCARE SA (CH) 2017-09-28 US disclosed
WO-2017162390-A1 BENZENESULFONYL-ASYMMETRIC UREAS AND MEDICAL USES THEREOF HELSINN HEALTHCARE SA (CH) 2017-09-28 WO disclosed
US-20120071654-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE, INC. (US) 2012-03-22 US disclosed
US-7994165-B2 Aryl aniline derivatives as β2 adrenergic receptor agonists THERAVANCE, INC. (US) 2011-08-09 US disclosed
EP-1706371-B1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE INC (US) 2011-04-06 EP disclosed
CN-1910137-B As beta2Arylaniline derivatives of adrenergic receptor agonists THERAVANCE INC 2010-05-26 CN disclosed
US-20100087410-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS THERAVANCE, INC. (US) 2010-04-08 US disclosed
US-7622467-B2 5-[(R)-2-(2-{4-[4-(2-amino-2-methyl-propoxy)-phenylamino]-phenyl}-ethylamino)-1-hydroxy-ethyl]-8-hydroxy-1H-quinolin-2-one; extended duration of action; potency, selectivity; asthma, chronic obstructive pulmonary disease, antiinflammatory, pre-term labor, neurological and cardiac disorders THERAVANCE, INC. (US) 2009-11-24 US disclosed
CN-1910137-A As beta2Arylaniline derivatives of adrenergic receptor agonists THERAVANCE INC (US) 2007-02-07 CN disclosed
US-6939867-B2 Phenyl sulfamide derivatives as dietetics, antidiabetics, and hypotensive agents PFIZER INC. (US) 2005-09-06 US disclosed
US-20050159448-A1 Aryl aniline derivatives as beta2 adrenergic receptor agonists THERAVANCE, INC. 2005-07-21 US disclosed
EP-0798292-B1 ANILINE DERIVATIVES HAVING NITROGEN MONOXIDE SYNTHASE INHIBITORY ACTIVITY CHUGAI SEIYAKUKABUSHIKI KAISHA (JP) 2004-11-03 EP disclosed
US-6534546-B1 Guanidine- or isothioureido-N-derived anilines; brain, nervous system, and neurodegenerative disorders CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2003-03-18 US disclosed
US-20020128247-A1 Beta3 agonists and uses thereof DOW ROBERT L (US) 2002-09-12 US disclosed
EP-1236723-A1 Sulfamide derivatives useful as beta3 agonists and pharmaceutical uses thereof Pfizer Products Inc. (US) 2002-09-04 EP disclosed
CN-1310169-A Anils with nitric oxide synzyme inhibiting function SHUGAI SEIYAKU K K (JP) 2001-08-29 CN disclosed
CN-1172473-A Aniline derivatives having nitric oxide synthase inhibitory activity CHUGAI PHARMACEUTICAL CO LTD (JP) 1998-02-04 CN disclosed
EP-0798292-A1 ANILINE DERIVATIVES HAVING NITROGEN MONOXIDE SYNTHASE INHIBITORY ACTIVITY Chugai Seiyaku Kabushiki Kaisha (JP) 1997-10-01 EP disclosed
US-4894219-A ADRENERGIC BLOCKING AGENTS, ANALYZING UNIVERSITY OF FLORIDA (US) 1990-01-16 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-20120071654-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS ADRB2, ADRB1, ADRA2A LOXL2 1113/4885ALDH1A1 532/4885SLC6A2 119/4885
US-20170275301-A1 Benzenesulfonyl-Asymmetric Ureas and Medical Uses Thereof UTS2R, GHSR, GRPR LOXL2 2462/4885ALDH1A1 3527/4885SLC6A2 1814/4885
US-20020128247-A1 Beta3 agonists and uses thereof ADRB3, ADRB1, ADRB2 LOXL2 1641/4885ALDH1A1 764/4885SLC6A2 161/4885
US-20050159448-A1 Aryl aniline derivatives as beta2 adrenergic receptor agonists ADRB2, ADRB1, ADRA2A LOXL2 1113/4885ALDH1A1 532/4885SLC6A2 119/4885
US-20100087410-A1 ARYL ANILINE DERIVATIVES AS BETA2 ADRENERGIC RECEPTOR AGONISTS ADRB2, ADRB1, ADRA2A LOXL2 1113/4885ALDH1A1 532/4885SLC6A2 119/4885

“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.