SCHEMBL4048052

SCHEMBL4048052

CC(C)C(c1ccncc1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.51
KMT2A Q03164 3/20 0.51
MEN1 O00255 2/20 0.51
MAPT P10636 6/20 0.50
POLB P06746 2/20 0.50
NPC1 O15118 2/20 0.50
RAB9A P51151 2/20 0.50
L3MBTL1 Q9Y468 2/20 0.49
CYP19A1 P11511 1/20 0.46
CYP17A1 P05093 1/20 0.44
CYP1A2 P05177 1/20 0.44
CYP3A4 P08684 1/20 0.44
TSHR P16473 1/20 0.44
MAPK1 P28482 1/20 0.44
PHLPP2 Q6ZVD8 1/20 0.44
TDP1 Q9NUW8 1/20 0.44
KDM4E B2RXH2 1/20 0.42
ACHE P22303 1/20 0.42
HSD17B10 Q99714 1/20 0.42
GAA P10253 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
SCHEMBL10442186 0.82 ALDH1A1 (0.54) ALDH1A1KMT2AMEN1MAPTL3MBTL1
SCHEMBL15216575 0.82 MAPT (0.58) ALDH1A1KMT2AMEN1MAPTPOLB
SCHEMBL10442450 0.79 CYP17A1 (0.55) ALDH1A1KMT2AMEN1MAPTCYP19A1
SCHEMBL257695 0.79 L3MBTL1 (0.56) ALDH1A1KMT2AMEN1MAPTPOLB
SCHEMBL15216574 0.76 SLC6A2 (0.62) ALDH1A1KMT2AMEN1MAPTPOLB
SCHEMBL4437809 0.76 POLB (0.58) ALDH1A1KMT2AMEN1MAPTPOLB
SCHEMBL10038669 0.75 ALDH1A1 (0.60) ALDH1A1KMT2AMEN1MAPTPOLB
Pyrazine SCHEMBL27515795 0.74 MAPT (0.65) ALDH1A1MAPTPOLBNPC1RAB9A
SCHEMBL545380 0.74
SCHEMBL15617656 0.74 ALDH1A1 (0.56) ALDH1A1KMT2AMEN1MAPTNPC1

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7579352-B2 Retinoic acid mimetic anilides JANSSEN PHARMACEUTICA N.V. (BE) 2009-08-25 US disclosed
US-20080058334-A1 Retinoic Acid Mimetic Anilides MABIRE DOMINIQUE 2008-03-06 US disclosed
US-20070105858-A1 RETINOIC ACID MIMETIC ANILIDES MABIRE DOMINIQUE 2007-05-10 US disclosed
US-7179825-B2 Retinoic acid mimetic anilides JANSSEN PHARMACEUTICA N.V. (BE) 2007-02-20 US disclosed
US-6936626-B2 Retinoic acid mimetic anilides JANSSEN PHARMACEUTICA N.V. (BE) 2005-08-30 US disclosed
US-20050165018-A1 Retinoic acid mimetic anilides MABIRE DOMINIQUE (FR) 2005-07-28 US disclosed
EP-1037880-B1 RETINOIC ACID MIMETIC ANILIDES JANSSEN PHARMACEUTICA NV (BE) 2004-06-30 EP disclosed
US-20020115653-A1 Retinoic acid mimetic anilides MABIRE DOMINIQUE (FR) 2002-08-22 US disclosed
US-6319939-B1 P-(HETEROCYCLIC METHYL)-SUBSTUTED ANILIDES ARE POTENT INHIBITORS OF THE RETINOIC ACID METABOLISM JANSSEN PHARMACEUTICA N.V. (BE) 2001-11-20 US disclosed
EP-1037880-A1 RETINOIC ACID MIMETIC ANILIDES JANSSEN PHARMACEUTICA N.V. (BE) 2000-09-27 EP disclosed
WO-1999029674-A1 RETINOIC ACID MIMETIC ANILIDES JANSSEN PHARMACEUTICA N.V. (BE) 1999-06-17 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 (4 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-20020115653-A1 Retinoic acid mimetic anilides RXRA, RXRB, RXRG ALDH1A1 127/4885KMT2A 2932/4885MEN1 4443/4885
US-20050165018-A1 Retinoic acid mimetic anilides RXRA, RXRB, RXRG ALDH1A1 188/4885KMT2A 3958/4885MEN1 3649/4885
US-20080058334-A1 Retinoic Acid Mimetic Anilides RXRA, RXRB, RXRG ALDH1A1 187/4885KMT2A 3811/4885MEN1 3705/4885
US-20070105858-A1 RETINOIC ACID MIMETIC ANILIDES RXRA, RXRB, RXRG ALDH1A1 188/4885KMT2A 3958/4885MEN1 3649/4885

“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.