SCHEMBL3258974

SCHEMBL3258974

O=C(NCC1(c2ccc([N+](=O)[O-])cc2)CC1)C(F)(F)F

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 1/20 0.53
▸ GLA P06280 1/20 0.53
▸ HPGD P15428 1/20 0.53
▸ ALOX12 P18054 1/20 0.53
▸ SMN1; SMN2 Q16637 1/20 0.53
▸ MAPT P10636 3/20 0.46
▸ NPC1 O15118 1/20 0.46
▸ RAB9A P51151 1/20 0.46
▸ GSTO1 P78417 1/20 0.46
▸ HTT P42858 1/20 0.44
▸ NMBR P28336 7/20 0.43
▸ GRPR P30550 7/20 0.43
▸ FPR2 P25090 5/20 0.41
▸ FPR1 P21462 4/20 0.41
▸ KDM4E B2RXH2 1/20 0.40
▸ LMNA P02545 1/20 0.39
▸ TDP1 Q9NUW8 1/20 0.39
▸ HTR1E P28566 1/20 0.38
▸ NPSR1 Q6W5P4 1/20 0.38
▸ S1PR3 Q99500 1/20 0.38

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
SCHEMBL6272231 0.87 SMN1; SMN2 (0.57) ALDH1A1GLAHPGDALOX12SMN1; SMN2
SCHEMBL2817383 0.82 NPC1 (0.50) ALDH1A1GLASMN1; SMN2MAPTNPC1
SCHEMBL12283553 0.80 LMNA (0.50) ALDH1A1SMN1; SMN2MAPTLMNANPSR1
SCHEMBL5656915 0.74 ALDH1A1 (0.61) ALDH1A1GLAHPGDALOX12SMN1; SMN2
SCHEMBL18159175 0.74 LMNA (0.66) ALDH1A1HPGDMAPTNPC1HTT
SCHEMBL18159176 0.73 LMNA (0.68) ALDH1A1HPGDMAPTNPC1HTT
SCHEMBL1769433 0.73 TSHR (0.47) ALDH1A1MAPTNPC1RAB9ALMNA
SCHEMBL6272229 0.72 SMN1; SMN2 (0.43) ALDH1A1GLAHPGDALOX12SMN1; SMN2
SCHEMBL18159189 0.72 POLB (0.61) ALDH1A1SMN1; SMN2MAPT
SCHEMBL113771 0.71 ALDH1A1 (0.66) ALDH1A1GLAHPGDALOX12SMN1; 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 23 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1537084-B1 SUBSTITUTED 2-ALKYLAMINE NICOTINIC AMIDE DERIVATIVES AND USE THERE OF AMGEN INC (US) 2013-08-21 — — EP disclosed
US-8247430-B2 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2012-08-21 — — US disclosed
US-8247556-B2 Method for preparing 6-substituted-7-aza-indoles AMGEN INC. (US) 2012-08-21 — — US disclosed
EP-1971604-B1 PYRROLO-PYRIDINE DERIVATIVES FOR THE TREATMENT OF CANCER DISEASES AMGEN INC (US) 2012-08-01 — — EP disclosed
US-7687643-B2 Process for preparing 3,3-dimethylindolines AMGEN INC. (US) 2010-03-30 — — US disclosed
US-20090143355-A1 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2009-06-04 — — US disclosed
US-7507748-B2 Substituted aryl-amine derivatives and methods of use AMGEN INC. (US) 2009-03-24 — — US disclosed
EP-1971604-A2 PYRROLO-PYRIDINE DERIVATIVES FOR THE TREATMENT OF CANCER DISEASES Amgen Inc. (US) 2008-09-24 — — EP disclosed
EP-1562933-B1 SUBSTITUTED AMINE DERIVATIVES AND METHODS OF USE IN THE TREATMENT OF ANGIOGENESIS RELATED DISORDERS AMGEN INC (US) 2008-03-19 — — EP disclosed
US-20070185171-A1 Compounds and methods of use AMGEN INC. 2007-08-09 — — US disclosed
US-20060040966-A1 e.g. 2-(7-isoquinolinylamino)-N-(3-methyl-4-(1-methylethyl)phenyl)-3-pyridinecarboxamide; Vascular Endothelial Growth Factor antagonist; angiogenesis inhibitor; anticarcinogenic, antiinflammatory inhibitor; retinopathies, rheumatoid arthritis, asthma, atherosclerosis, endometriosis, neoplastic diseases AMGEN INC. 2006-02-23 — — US disclosed
US-20050261313-A1 Substituted alkylamine derivatives and methods of use AMGEN INC. 2005-11-24 — — US disclosed
EP-1562933-A2 SUBSTITUTED AMINE DERIVATIVES AND METHODS OF USE IN THE TREATMENT OF ANGIOGENESIS RELATED DISORDERS Amgen Inc. (US) 2005-08-17 — — EP disclosed
US-20050153960-A1 Substituted arylamine derivatives and methods of use AMGEN INC. 2005-07-14 — — US disclosed
US-6878714-B2 Substituted alkylamine derivatives and methods of use AMGEN INC. (US) 2005-04-12 — — US disclosed
US-20040204437-A1 Substituted arylamine derivatives and methods of use AMGEN INC. 2004-10-14 — — US disclosed
WO-2004007481-A2 SUBSTITUTED AMINE DERIVATIVES AND METHODS OF USE IN THE TREATMENT OF ANGIOGENESIS RELATES DISORDERS AMGEN INC. (US) 2004-01-22 — — WO disclosed
US-20030225106-A1 Substituted alkylamine derivatives and methods of use AMGEN INC. 2003-12-04 — — US disclosed
US-20030203922-A1 Substituted amine derivatives and methods of use AMGEN INC. 2003-10-30 — — US disclosed
US-20030134836-A1 Substituted arylamine derivatives and methods of use AMGEN INC. 2003-07-17 — — 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-20050153960-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR ALDH1A1 178/4885GLA 566/4885HPGD 116/4885
US-20030225106-A1 Substituted alkylamine derivatives and methods of use NAT1, PIGO, AADAC ALDH1A1 389/4885GLA 1135/4885HPGD 358/4885
US-20040204437-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR ALDH1A1 178/4885GLA 566/4885HPGD 116/4885
US-20030134836-A1 Substituted arylamine derivatives and methods of use NAT1, AADAC, AHR ALDH1A1 178/4885GLA 566/4885HPGD 116/4885
US-20030203922-A1 Substituted amine derivatives and methods of use MAOB, HNMT, FLT4 ALDH1A1 192/4885GLA 925/4885HPGD 99/4885
US-20070185171-A1 Compounds and methods of use VHL, PGF, PTGIS ALDH1A1 326/4885GLA 99/4885HPGD 22/4885
US-20060040966-A1 e.g. 2-(7-isoquinolinylamino)-N-(3-methyl-4-(1-methylethyl)phenyl)-3-pyridinecarboxamide; Vascular Endothelial Growth Factor antagonist; angiogenesis inhibitor; anticarcinogenic, antiinflammatory inhibitor; retinopathies, rheumatoid arthritis, asthma, atherosclerosis, endometriosis, neoplastic diseases EDNRA, PTGIS, EDNRB ALDH1A1 223/4885GLA 1138/4885HPGD 294/4885
US-20050261313-A1 Substituted alkylamine derivatives and methods of use NAT1, PIGO, AADAC ALDH1A1 389/4885GLA 1135/4885HPGD 358/4885
US-20090143355-A1 Substituted aryl-amine derivatives and methods of use FLT1, FLT4, NAT1 ALDH1A1 104/4885GLA 1155/4885HPGD 250/4885

“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.

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