SCHEMBL444569

SCHEMBL444569

c1ccc2nc3c(cc2c1)C[N]CC3

nearest known ligand 0.61

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 4/20 0.46
NPC1 O15118 4/20 0.46
RAB9A P51151 4/20 0.46
MEN1 O00255 2/20 0.46
CTSL P07711 1/20 0.44
CTSB P07858 1/20 0.44
CTSK P43235 1/20 0.44
ALDH1A1 P00352 4/20 0.43
HPGD P15428 4/20 0.43
MAPT P10636 3/20 0.43
GLA P06280 3/20 0.43
ACHE P22303 1/20 0.43
KDM4E B2RXH2 4/20 0.41
SMN1; SMN2 Q16637 2/20 0.41
TP53 P04637 1/20 0.41
CYP3A4 P08684 1/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2C9 P11712 1/20 0.41
PKM P14618 1/20 0.41
TSHR P16473 1/20 0.41

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
SCHEMBL444814 0.86 KMT2A (0.46) KMT2ANPC1RAB9AMEN1CTSL
SCHEMBL618654 0.83 ALDH1A1 (0.48) KMT2ANPC1RAB9AMEN1CTSL
SCHEMBL28981243 0.79 ALDH1A1 (0.52) KMT2ANPC1RAB9AMEN1CTSL
SCHEMBL30645420 0.76 NPC1 (0.49) KMT2ANPC1RAB9AMEN1CTSL
SCHEMBL452908 0.76 NPC1 (0.49) KMT2ANPC1RAB9AMEN1CTSL
SCHEMBL3506845 0.76 NPC1 (0.49) KMT2ANPC1RAB9AMEN1CTSL
SCHEMBL442920 0.75 MEN1 (0.39) KMT2ANPC1RAB9AMEN1ALDH1A1
SCHEMBL2071862 0.75 HDAC6 (0.36) KMT2ANPC1RAB9AMEN1ALDH1A1
Hydrochloric Acid SCHEMBL4353079 0.74 NPC1 (0.48) KMT2ANPC1RAB9AMEN1CTSL
Ammonia Solution, Strong SCHEMBL9633554 0.74 NPC1 (0.48) KMT2ANPC1RAB9AMEN1CTSL

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20140294763-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED 2014-10-02 US disclosed
EP-1937652-B1 PYRIMIDINE AMIDE COMPOUNDS AS PGDS INHIBITORS AVENTIS PHARMA INC (US) 2014-07-30 EP disclosed
EP-1958956-B1 Peptidomimetic protease inhibitors VERTEX PHARMA (US) 2013-12-11 EP disclosed
US-8529882-B2 Peptidomimetic protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-09-10 US disclosed
US-20120282219-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-11-08 US disclosed
US-8268828-B2 Inhibitors of the chemokine receptor CxCR3 SANOFI (FR) 2012-09-18 US disclosed
US-8258130-B2 Pyrimidine hydrazide compounds as PGDS inhibitors SANOFI (FR) 2012-09-04 US disclosed
US-8252923-B2 Peptidomimetic protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-08-28 US disclosed
EP-1891019-B1 2,6-SUBSTITUTED-4-MONOSUBSTITUTEDAMINO-PYRIMIDINES AS PROSTAGLANDIN D2 RECEPTOR ANTAGONISTS AVENTIS PHARMA INC (US) 2012-07-25 EP disclosed
US-8202863-B2 2-Phenyl-pyrimidine-5-carboxylic acid benzylamide; to treat allergic and/or inflammatory disorders, particularly disorders such as allergic rhinitis, asthma and/or chronic obstructive pulmonary disease AVENTIS PHARMACEUTICALS INC. (US) 2012-06-19 US disclosed
WO-2000064888-A1 DI-ARYL ACID DERIVATIVES AS PPAR RECEPTOR LIGANDS AVENTIS PHARMA DEUTSCHLAND GMBH (DE) 2000-11-02 WO disclosed
EP-1044364-A1 METHOD AND REAGENTS FOR THE QUANTIFICATION OF SOLID-PHASE REACTIONS USING FLUORINE NMR Aventis Pharmaceuticals Products Inc. (US) 2000-10-18 EP disclosed
US-6133409-A REACTING A SOLID SUPPORT-BOUND N-ALKYLATED HYDROXAMIC ACID WITH A CARBON-NITROGEN CLEAVING ORGANOMETALLIC COMPUND TO LIBERATE THE PRODUCT KETONE AVENTIS PHARMACEUTICALS PRODUCTS INC. (US) 2000-10-17 US disclosed
US-6127515-A Functionalized resin for the synthesis of amides and peptides AVENTIS PHARMACEUTICALS PRODUCTS INC. (US) 2000-10-03 US disclosed
WO-2000039087-A2 SUBSTITUTED (AMINOIMINOMETHYL OR AMINOMETHYL)BENZOHETEROARYL COMPOUNDS AS FACTOR XA INHIBITORS AVENTIS PHARMACEUTICALS PRODUCTS INC. (US) 2000-07-06 WO disclosed
WO-1999048870-A1 PIPERIDIDINYL AND N-AMIDINOPIPERIDINYL DERIVATIVES AVENTIS PHARMACEUTICALS PRODUCTS INC. (US) 1999-09-30 WO disclosed
WO-1999038844-A1 METHOD FOR PREPARING AN N-[(ALIPHATIC OR AROMATIC)CARBONYL]-2-AMINOACETAMIDE COMPOUND AND A CYCLYZED COMPOUND AVENTIS PHARMACEUTICALS PRODUCTS INC. (US) 1999-08-05 WO disclosed
WO-1999037304-A1 SUBSTITUTED OXOAZAHETEROCYCLYL FACTOR Xa INHIBITORS AVENTIS PHARMACEUTICALS PRODUCTS INC. (US) 1999-07-29 WO disclosed
WO-1999031491-A1 METHOD AND REAGENTS FOR THE QUANTIFICATION OF SOLID-PHASE REACTIONS USING FLUORINE NMR AVENTIS PHARMACEUTICALS PRODUCTS INC. (US) 1999-06-24 WO disclosed
US-5340801-A Compounds having cholecystokinin and gastrin antagonistic properties RHONE-POULENC RORER PHARMACEUTICALS INC. (US) 1994-08-23 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 (2 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-20140294763-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS CTSC, PREP, PEPD KMT2A 3611/4885NPC1 674/4885RAB9A 1782/4885
US-20120282219-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS CTSC, PEPD, PREP KMT2A 3519/4885NPC1 732/4885RAB9A 1421/4885

“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.