SCHEMBL544019

SCHEMBL544019

Nc1cnnn1-c1ccccc1

nearest known ligand 0.50

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
SMN1; SMN2 Q16637 4/20 0.50
POLB P06746 1/20 0.50
TSHR P16473 3/20 0.49
CYP1A2 P05177 2/20 0.46
CYP2C19 P33261 2/20 0.46
MAPK1 P28482 1/20 0.46
NPC1 O15118 3/20 0.44
RAB9A P51151 3/20 0.44
HSD11B1 P28845 4/20 0.42
ALDH1A1 P00352 2/20 0.41
CYP3A4 P08684 1/20 0.41
KDM4E B2RXH2 1/20 0.41
L3MBTL1 Q9Y468 1/20 0.41
MEN1 O00255 1/20 0.41
GFER P55789 1/20 0.41
KMT2A Q03164 1/20 0.41
MAPT P10636 1/20 0.41
RIPK2 O43353 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
SCHEMBL11904310 0.75 TSHR (0.71) SMN1; SMN2TSHRCYP1A2CYP2C19RAB9A
SCHEMBL322981 0.74 HSD11B1 (0.42) SMN1; SMN2TSHRHSD11B1ALDH1A1KDM4E
SCHEMBL6600300 0.74 HSD11B1 (0.42) SMN1; SMN2POLBTSHRHSD11B1ALDH1A1
SCHEMBL3562652 0.74 ALDH1A1 (0.43) SMN1; SMN2TSHRNPC1RAB9AHSD11B1
SCHEMBL322982 0.74 HSD11B1 (0.42) SMN1; SMN2POLBTSHRHSD11B1ALDH1A1
SCHEMBL1500290 0.74 TSHR (0.58) SMN1; SMN2TSHRCYP1A2CYP2C19MAPK1
SCHEMBL618031 0.74 HSD11B1 (0.46) TSHRHSD11B1ALDH1A1
SCHEMBL1395472 0.72 TSHR (0.70) TSHRCYP1A2CYP2C19ALDH1A1CYP3A4
SCHEMBL11846648 0.72 HSD11B1 (0.41) SMN1; SMN2TSHRHSD11B1ALDH1A1
SCHEMBL3760446 0.71 TSHR (0.71) SMN1; SMN2TSHRCYP1A2CYP2C19ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
US-8907092-B2 Inhibitors of IAP GENENTECH, INC. (US) 2014-12-09 US disclosed
US-8907092-B2 Inhibitors of IAP GENENTECH, INC. (US) 2014-12-09 US disclosed
US-8907092-B2 Inhibitors of IAP GENENTECH, INC. (US) 2014-12-09 US disclosed
EP-1778718-B1 INHIBITORS OF IAP GENENTECH INC (US) 2014-10-08 EP disclosed
EP-1778718-B1 INHIBITORS OF IAP GENENTECH INC (US) 2014-10-08 EP disclosed
US-20120202750-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2012-08-09 US disclosed
US-20120202750-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2012-08-09 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
CN-101035802-A Inhibitors of IAP GENENTECH INC (US) 2007-09-12 CN disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
EP-1778718-A1 INHIBITORS OF IAP Genentech, Inc. (US) 2007-05-02 EP disclosed
WO-2006014361-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2006-02-09 WO disclosed
US-20060014700-A1 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2006-01-19 US disclosed
US-4282008-A METHANOL AND/OR ETHANOL; REACTION PRODUCT OF ISATOIC ANHYDRIDE, AMINOTRIAZOLE, POLY-PRIMARY AMINE; CORROSION RESISTANCE TEXACO INC. (US) 1981-08-04 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 (3 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-20070299052-A1 Inhibitors of IAP XIAP, BIRC5, BIRC3 SMN1; SMN2 2479/4885POLB 4407/4885TSHR 2845/4885
US-20120202750-A1 INHIBITORS OF IAP XIAP, BIRC5, BIRC3 SMN1; SMN2 2479/4885POLB 4407/4885TSHR 2845/4885
US-20060014700-A1 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies BIRC5, BIRC2, XIAP SMN1; SMN2 2281/4885POLB 4146/4885TSHR 3240/4885

“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.