SCHEMBL444756

SCHEMBL444756

[CH2]C(O)Cc1ccncc1

nearest known ligand 0.55

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 4/20 0.55
CYP1A2 P05177 2/20 0.55
CYP2C9 P11712 2/20 0.55
CYP2C19 P33261 2/20 0.55
LOXL2 Q9Y4K0 2/20 0.42
SLC6A4 P31645 2/20 0.42
SLC6A2 P23975 1/20 0.42
SLC6A3 Q01959 1/20 0.42
ALDH1A1 P00352 2/20 0.41
CYP2D6 P10635 1/20 0.41
HSD17B10 Q99714 1/20 0.41
FDPS P14324 1/20 0.35
HRH1 P35367 2/20 0.34
CYP19A1 P11511 2/20 0.34
CHRM1 P11229 1/20 0.34
CYP17A1 P05093 1/20 0.33
CYP11B1 P15538 1/20 0.33
CYP11B2 P19099 1/20 0.33

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
SCHEMBL28196643 0.80 CYP3A4 (0.59) CYP3A4CYP1A2CYP2C9CYP2C19LOXL2
SCHEMBL8513064 0.76 CYP3A4 (0.55) CYP3A4CYP1A2CYP2C9CYP2C19LOXL2
SCHEMBL27771941 0.76 CYP3A4 (0.55) CYP3A4CYP1A2CYP2C9CYP2C19LOXL2
SCHEMBL4690574 0.76 CYP3A4 (0.45) CYP3A4CYP1A2CYP2C9CYP2C19LOXL2
SCHEMBL27488305 0.75 EPHX1 (0.50) CYP1A2SLC6A4SLC6A2SLC6A3
SCHEMBL27539876 0.75 EPHX1 (0.50) CYP1A2SLC6A4SLC6A2SLC6A3
SCHEMBL1007428 0.75 EPHX1 (0.50) CYP1A2SLC6A4SLC6A2SLC6A3
SCHEMBL5495226 0.74 SLC6A4 (0.50) CYP3A4CYP1A2CYP2C9CYP2C19LOXL2
Hydrochloric Acid SCHEMBL11312932 0.74 CYP3A4 (0.53) CYP3A4CYP1A2CYP2C9CYP2C19LOXL2
SCHEMBL4272251 0.73 TAAR1 (0.52) CYP3A4CYP1A2CYP2C9CYP2C19SLC6A2

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 25 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-2368877-B1 Peptidomimetic protease inhibitors and intermediates for their preparation As treatment for HCV infection VERTEX PHARMA (US) 2014-05-07 EP disclosed
EP-1958956-B1 Peptidomimetic protease inhibitors VERTEX PHARMA (US) 2013-12-11 EP disclosed
US-8569535-B2 Substituted benzoylamino-indan-2-carboxylic acids and related compounds SANOFI (FR) 2013-10-29 US 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-8252923-B2 Peptidomimetic protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-08-28 US disclosed
EP-1320540-B9 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMA (US) 2012-03-21 EP disclosed
US-20120064034-A1 Peptidomimetic protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-15 US disclosed
EP-2371839-A1 Peptidomimetic protease inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-10-05 EP disclosed
US-20100113462-A1 SUBSTITUTED BENZOYLAMINO-INDAN-2-CARBOXYLIC ACIDS AND RELATED COMPOUNDS SANOFI-AVENTIS (FR) 2010-05-06 US disclosed
EP-2155711-A1 SUBSTITUTED BENZOYLAMINO-INDAN-2-CARBOXYLIC ACIDS AND RELATED COMPOUNDS Sanofi-Aventis (FR) 2010-02-24 EP disclosed
EP-1320540-B1 PEPTIDOMIMETIC PROTEASE INHIBITORS VERTEX PHARMA (US) 2009-05-13 EP disclosed
WO-2008151211-A1 SUBSTITUTED BENZOYLAMINO-INDAN-2-CARBOXYLIC ACIDS AND RELATED COMPOUNDS SANOFI-AVENTIS (FR) 2008-12-11 WO disclosed
EP-1958956-A2 Peptidomimetic protease inhibitors Vertex Pharmaceuticals Incorporated (US) 2008-08-20 EP disclosed
EP-1878720-A1 Process for preparing chiral bicycloprolinates as intermediates for the preparation of peptidomimetic protease inhibitors Vertex Pharmaceuticals Incorporated (US) 2008-01-16 EP disclosed
EP-1849797-A2 Peptidomimetic protease inhibitors Vertex Pharmaceuticals Incorporated (US) 2007-10-31 EP disclosed
US-20050197299-A1 Hepatitis C antiviral agents including telaprevir (VX 950); higher tolerance, reduced side effects; azaheterocyclic amido ketone derivatives VERTEX PHARMACEUTICALS INCORPORATED 2005-09-08 US disclosed
EP-1320540-A2 PEPTIDOMIMETIC PROTEASE INHIBITORS ELI LILLY AND COMPANY (US) 2003-06-25 EP disclosed
WO-2002018369-A2 PEPTIDOMIMETIC PROTEASE INHIBITORS ELI LILLY AND COMPANY (US) 2002-03-07 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 (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-20050197299-A1 Hepatitis C antiviral agents including telaprevir (VX 950); higher tolerance, reduced side effects; azaheterocyclic amido ketone derivatives CTRC, PEPD, CTSC CYP3A4 133/4885CYP1A2 473/4885CYP2C9 93/4885
US-20140294763-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS CTSC, PREP, PEPD CYP3A4 989/4885CYP1A2 1148/4885CYP2C9 943/4885
US-20120064034-A1 Peptidomimetic protease inhibitors CTSC, PREP, PEPD CYP3A4 989/4885CYP1A2 1148/4885CYP2C9 943/4885
US-20100113462-A1 SUBSTITUTED BENZOYLAMINO-INDAN-2-CARBOXYLIC ACIDS AND RELATED COMPOUNDS CXCR5, CXCR1, CCR5 CYP3A4 3828/4885CYP1A2 2835/4885CYP2C9 1961/4885
US-20120282219-A1 PEPTIDOMIMETIC PROTEASE INHIBITORS CTSC, PEPD, PREP CYP3A4 1121/4885CYP1A2 1860/4885CYP2C9 1213/4885

“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.